Basis V3.5’ with Element Dependent Atomic Conﬁnement Radii: Large(L) and Medium (M)

Home , Beryllium monohydride, Beryllium sulfide, Chlorine monofluoride, Cyclopropanone, Disulfur monoxide, Hypofluorous acid

TABLE I: numerical basis set speciﬁcation for A) TNP, B) DNP revised, and C) DNP ’Basis v3.5’ with element dependent atomic conﬁnement radii: large(l) and medium (m).

A) (p) s p d s p d f

H 1.51 4.11 1.72 9.90 5.85 Li -0.58 -0.51 -2.19 3.96 -1.15 -1.51 5.41 4.15 Be -2.00 -0.69 -3.86 6.22 -2.60 3.57 2.83 4.80 B -0.65 -3.00 7.99 -2.34 -0.72 4.37 5.29 C -0.51 -0.50 5.57 -3.28 -3.25 8.25 3.95 N -2.94 -3.00 9.01 1.86 2.03 2.81 10.00 O -4.11 -3.97 3.05 2.62 1.49 10.00 9.98 F -4.54 -2.90 5.83 3.26 2.85 9.99 10.00 Na -0.54 -0.80 -0.77 5.97 -1.26 -3.05 7.09 9.99 Mg -0.65 -0.89 -0.98 3.94 -5.82 -2.21 7.89 6.66 Al -2.08 -3.38 5.54 4.45 6.76 8.63 7.37 Si -1.96 -3.32 5.47 -3.42 4.77 5.15 7.64 P -2.63 -3.88 6.20 -4.37 -1.02 9.99 8.95 S -2.36 -2.92 -4.39 2.74 2.63 2.51 9.12 Cl -4.00 -3.05 -2.25 5.27 4.05 5.27 9.99

B) (p) s p d C) s p d rc(l) [pm] rc(m) [pm]

H 1.30 4.00 1.30 4.00 310 300 Li -0.50 -1.00 -1.50 4.00 -1.00 -1.00 4.00 510 440 Be -1.00 -1.00 -2.00 5.00 -1.00 -1.00 4.00 440 390 B -1.00 -2.00 6.00 -1.00 -1.00 4.00 410 340 C -2.00 -2.00 6.00 -2.00 -2.00 5.00 370 330 N -2.00 -2.00 7.00 -2.00 -2.00 7.00 340 320 O -2.00 -2.00 6.00 -2.00 -2.00 7.00 330 320 F -2.00 -2.00 6.00 -2.00 -2.00 7.00 320 320 Na -0.50 -1.00 -1.50 6.00 -1.00 -1.00 4.00 520 450 Mg -0.50 -1.00 -2.00 6.00 -1.00 -1.00 4.00 490 430 Al -2.00 -3.00 6.00 -2.00 -2.00 4.00 480 420 Si -2.00 -3.00 6.00 -2.00 -2.00 6.00 460 400 P -2.00 -3.00 6.00 -2.00 -2.00 6.00 420 370 S -2.00 -3.00 -4.50 -2.00 -2.00 -2.00 400 360 Cl -2.00 -3.00 -2.50 -2.00 -2.00 6.00 380 340

1 TABLE II: Appendix B: Database of experimental enthalpies of formation with experimental uncertainty for 577 molecular and 15 atomic species. n: electron number, CAS-n: registry numbers, sum formula and name for the species. Hfg(T=298.17k) [kJ/mol]: experimental enthalpy of formation, estimated experimental uncertainty [kJ/mol].

n CAS-n Species name Hfg(298.15K) uncert

16 50000 H2CO Formaldehyde -108.7 0.5 48 51796 NH2COOC2H5 Urethane -446.3 n/a 74 56235 CCl4 Carbon tetrachloride -95.6 1.0 48 56417 CH3CH(NH2)COOH Alanine -414.7 4.2 50 56815 C3H8O3 1,2,3-Propanetriol -577.9 1.1 32 57136 NH2CONH2 Urea -237.1 n/a 42 57556 C3H8O2 Propylene glycol -429.8 4.1 38 57578 C3H4O2 beta-Propiolactone -297.1 n/a 42 60297 C4H10O Ethoxy ethane -250.8 n/a 32 60355 CH3CONH2 Acetamide -238.5 n/a 40 62566 NH2CSNH2 Thiourea 22.9 1.6 26 64175 CH3CH2OH Ethanol -235.0 n/a 24 64186 HCOOH Formic acid -378.8 0.5 32 64197 CH3COOH Acetic acid -432.3 n/a 18 67561 CH3OH Methyl alcohol -201.0 0.6 34 67630 CH3CHOHCH3 Isopropyl alcohol -272.7 n/a 32 67641 CH3COCH3 Acetone -217.1 n/a 58 67663 CHCl3 Chloroform -102.7 1.1 42 67685 CH3SOCH3 Dimethyl sulfoxide -150.5 1.5 50 67710 C2H6O2S Dimethyl sulfone -372.8 3.3 58 70291 C4H10OS Diethyl sulfoxide -205.2 1.7 34 71238 C3H7OH 1-Propanol -255.2 n/a 42 71363 C4H10O 1-Butanol -274.6 n/a 50 71410 C5H12O 1-Pentanol -295.6 0.7 42 71432 C6H6 Benzene 82.9 0.5 66 71556 CH3CCl3 Ethane, 1,1,1-trichloro- -144.4 1.6 10 74828 CH4 Methane -74.6 0.3 18 74840 C2H6 Ethane -84.0 0.4 16 74851 C2H4 Ethylene 52.4 0.5 14 74862 C2H2 Acetylene 227.4 0.8 26 74873 CH3Cl Methyl chloride -81.9 0.6 18 74895 CH3NH2 methyl amine -22.5 n/a 14 74908 HCN Hydrogen cyanide 132.0 4.0 26 74931 CH3SH Methanethiol -22.8 0.6 26 74986 C3H8 Propane -104.7 n/a 2 TABLE III: Database ctd n CAS-n species name Hfg(298.15K) uncert

22 74997 CH3CCH propyne 184.5 n/a 34 75003 CH3CH2Cl Ethyl chloride -112.3 0.8 32 75014 CH2CHCl Ethene, chloro- 23.0 2.1 24 75025 CH2CHF Ethene, fluoro- -140.1 2.5 26 75047 CH3CH2NH2 Ethylamine -47.5 n/a 22 75058 CH3CN Acetonitrile 64.4 n/a 24 75070 CH3CHO Acetaldehyde -170.7 1.5 34 75081 CH3CH2SH ethanethiol -46.0 n/a 42 75092 CH2Cl2 Methylene chloride -95.0 0.3 26 75105 CH2F2 Methane, difluoro- -452.2 1.7 22 75138 HNCO Isocyanic acid -101.7 8.0 38 75150 CS2 Carbon disulfide 116.7 0.8 34 75183 CH3SCH3 Dimethyl sulfide -37.2 n/a 24 75194 C3H6 Cyclopropane 53.3 n/a 24 75218 C2H4O Ethylene oxide -52.6 0.6 34 75285 CH3CH(CH3)CH3 Isobutane -135.0 n/a 42 75296 CH3CHClCH3 Propane, 2-chloro- -144.8 n/a 34 75310 CH3CH(NH2)CH3 2-Propanamine -83.7 n/a 42 75332 CH3CHSHCH3 2-Propanethiol -75.9 n/a 50 75343 CH3CHCl2 Ethane, 1,1-dichloro- -130.1 n/a 48 75354 CH2CCl2 Ethene, 1,1-dichloro- 2.3 1.4 40 75365 CH3COCl Acetyl Chloride -242.8 n/a 34 75376 CH3CHF2 Ethane, 1,1-difluoro- -500.8 n/a 32 75387 CH2CF2 Ethene, 1,1-difluoro- -336.4 4.0 48 75445 CCl2O Phosgene -220.4 3.3 34 75467 CHF3 Methane, trifluoro- -696.7 2.3 34 75503 N(CH3)3 Trimethylamine -23.6 n/a 32 75525 CH3NO2 Methane, nitro- -74.7 n/a 32 75569 C3H6O Propylene oxide -93.7 0.6 42 75649 C(CH3)3NH2 2-Propanamine, 2-methyl- -120.7 0.8 42 75650 C4H10O Ethanol, 1,1-dimethyl- -312.4 n/a 50 75661 C(CH3)3SH 2-Propanethiol, 2-methyl- -108.7 0.9 66 75694 CFCl3 Trichloromonofluoromethane -285.0 5.0 58 75718 CF2Cl2 difluorodichloromethane -486.0 10.0 50 75729 CF3Cl Methane, chlorotrifluoro- -707.8 2.8 42 75730 CF4 Carbon tetrafluoride -933.2 0.8 50 75832 C6H14 Butane, 2,2-dimethyl- -184.0 n/a 42 78784 C5H12 Butane, 2-methyl- -153.7 n/a 38 78795 C5H8 1,3-Butadiene, 2-methyl- 75.8 n/a 36 78808 C5H6 1-Buten-3-yne, 2-methyl- 258.6 n/a 3 TABLE IV: Database ctd n CAS-n species name Hfg(298.15K) uncert

42 78819 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- -98.6 0.5 38 78820 CH3CH(CH3)CN Propanenitrile, 2-methyl- 24.1 n/a 42 78831 C4H10O 1-Propanol, 2-methyl- -283.8 0.9 40 78842 CHOCH(CH3)CH3 Propanal, 2-methyl- -215.8 1.5 50 78864 CH3CHClCH2CH3 Butane, 2-chloro- -166.7 1.0 58 78875 CH2ClCHClCH3 Propane, 1,2-dichloro- -162.8 1.2 42 78900 C3H10N2 1,2-Diaminopropane -53.7 0.5 40 78933 CH3COCH2CH3 2-Butanone -238.6 n/a 64 79016 CHClCCl2 Trichloroethylene -19.1 3.1 40 79050 C3H7NO Propanamide -258.9 0.7 38 79061 CH2CHCONH2 Acrylamide -130.2 1.7 38 79107 C3H4O2 2-Propenoic acid -323.5 n/a 48 79196 CH5N3S Hydrazinecarbothioamide 128.2 1.6 40 79209 CH3COOCH3 Acetic acid, methyl ester -408.8 n/a 50 79298 C6H14 Butane, 2,3-dimethyl- -175.9 n/a 46 79390 C4H7NO Methacrylamide -157.7 2.1 62 79403 C2H4N2S2 Ethanedithioamide 83.0 1.5 50 96140 C6H14 Pentane, 3-methyl- -172.0 n/a 74 96184 C3H5Cl3 Propane, 1,2,3-trichloro- -183.3 2.1 48 96220 C5H10O 3-Pentanone -253.4 0.9 48 96311 NH(CH3)CONH(CH3) Urea, N,N’-dimethyl- -221.6 1.6 46 96333 C4H6O2 2-Propenoic acid, methyl ester -333.0 n/a 48 96377 C6H12 Cyclopentane, methyl- -106.7 0.8 48 96413 C5H10O Cyclopentanol -242.6 1.7 46 96480 C4H6O2 gamma-Butyrolactone -366.5 0.8 44 96548 C5H7N 1H-Pyrrole, 1-methyl- 103.1 0.5 48 106898 C3H5ClO Oxirane, (chloromethyl)- -107.9 4.2 34 106978 CH3CH2CH2CH3 Butane -125.8 n/a 32 106989 CH2CHCH2CH3 1-Butene -0.5 n/a 30 106990 CH2CHCHCH2 1,3-Butadiene 110.0 n/a 30 107006 CHCCH2CH3 1-Butyne 165.2 n/a 42 107039 C3H7SH 1-Propanethiol -67.5 n/a 50 107062 CH2ClCH2Cl Ethane, 1,2-dichloro- -126.8 n/a 34 107108 NH2CH2CH2CH3 1-Propanamine -70.1 n/a 28 107131 C3H3N acrylonitrile 180.6 n/a 34 107153 C2H8N2 Ethylenediamine -17.0 0.6 32 107186 C3H6O 2-Propen-1-ol -123.6 1.5 34 107211 C2H6O2 1,2-Ethanediol -387.5 n/a 30 107222 C2H2O2 Ethanedial -212.0 0.8 32 107299 CH3CHNOH Acetaldoxime -22.6 0.3 4 TABLE V: Database ctd n CAS-n species name Hfg(298.15K) uncert

32 107313 CH3OCHO methyl formate -352.4 n/a 50 107835 C6H14 Pentane, 2-methyl- -174.6 n/a 48 107879 C5H10O 2-Pentanone -259.1 1.1 50 107880 C4H10O2 1,3-Butanediol -433.0 2.9 48 107959 NH2CH2CH2COOH Beta-alanine -424.0 2.0 48 107971 CH3NHCH2COOH Sarcosine -367.2 1.0 42 109660 C5H12 Pentane -146.8 n/a 50 109693 CH2ClCH2CH2CH3 Butane, 1-chloro- -154.6 1.1 42 109739 C(NH2)H2CH2CH2CH3 1-Butanamine -95.0 1.7 38 109740 CH3CH2CH2CN Butanenitrile 33.5 n/a 34 109773 C3H2N2 Malononitrile 266.3 1.0 58 109808 C3H8S2 1,3-Propanedithiol -29.8 1.2 42 109875 C3H8O2 Methane, dimethoxy- -348.2 0.6 40 109922 C2H3OC2H5 Ethene, ethoxy- -140.2 1.0 38 109933 CH2CHOCHCH2 Vinyl ether -12.7 0.8 40 109944 HCOOC2H5 Formic acid, ethyl ester -398.3 n/a 36 109977 C4H5N Pyrrole 108.2 n/a 40 109999 C4H8O Furan, tetrahydro- -184.2 n/a 36 110009 C4H4O Furan -34.7 0.4 48 110010 C4H8S Thiophene, tetrahydro- -33.6 1.2 44 110021 C4H4S Thiophene 114.9 1.0 50 110543 C6H14 Hexane -166.9 n/a 66 110565 C4H8Cl2 1,4-Dichlorobutane -183.4 1.9 46 110598 C5H9N Pentanenitrile 11.1 n/a 42 110612 C4H4N2 Succinonitrile 209.7 0.9 50 110634 C4H10O2 1,4-Butanediol -426.8 2.5 58 110667 C5H12S 1-Pentanethiol -110.8 1.8 50 110714 C4H10O2 Ethane, 1,2-dimethoxy- -340.5 0.6 48 110827 C6H12 Cyclohexane -123.1 0.8 42 110861 C5H5N Pyridine 140.4 0.2 46 110872 C5H8O 2H-Pyran, 3,4-dihydro- -112.8 0.9 48 110883 C3H6O3 1,3,5-Trioxane -465.8 0.5 48 110894 C5H11N Piperidine -47.2 0.6 24 115071 CH2CHCH3 Propene 19.7 n/a 26 115106 CH3OCH3 Dimethyl ether -184.1 n/a 32 115117 CH2C(CH3)CH3 1-Propene, 2-methyl- -17.1 n/a 40 116110 CH2C(CH3)OCH3 1-Propene, 2-methoxy- -148.6 n/a 48 116143 C2F4 Ethene, tetraﬂuoro- -659.5 2.5 46 120923 C5H8O Cyclopentanone -192.1 n/a 32 123386 CH3CH2CHO Propanal -186.0 n/a 5 TABLE VI: Database ctd n CAS-n species name Hfg(298.15K) uncert

50 123513 C5H12O 1-Butanol, 3-methyl- -301.3 1.5 40 123728 CHOCH2CH2CH3 Butanal -206.1 n/a 40 123751 C4H9N Pyrrolidine -3.5 n/a 48 123911 C4H8O2 1,4-Dioxane -315.3 0.8 22 124389 CO2 Carbon dioxide -393.5 0.1 26 124403 CH3NHCH3 Methanamine, N-methyl- -18.6 n/a 80 127184 C2Cl4 Tetrachloroethylene -11.0 2.1 50 137326 C5H12O 1-Butanol, 2-methyl- -302.0 1.5 48 141786 C4H8O2 Ethyl acetate -444.8 0.4 38 142290 C5H8 Cyclopentene 33.9 n/a 48 142687 C5H10O 2H-Pyran, tetrahydro- -223.8 1.0 38 151188 C3H6N2 H2NCH2CH2CN 184.9 n/a 24 151564 C2H5N Aziridine 126.0 n/a 48 156592 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 4.1 1.0 48 156605 CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.1 1.0 30 157335 C4H6 Bicyclo[1.1.0]butane 217.2 0.8 38 157404 C5H8 Spiropentane 185.2 n/a 38 185944 C5H8 Bicyclo[2.1.0]pentane 157.7 n/a 46 285585 C6H10 Bicyclo[3.1.0]hexane 38.9 3.3 32 287230 C4H8 cyclobutane 28.4 n/a 40 287274 C3H6S Thietane 61.0 n/a 40 287923 C5H10 Cyclopentane -77.1 n/a 36 288131 C3H4N2 1H-Pyrazole 179.4 0.8 36 288142 C3H3NO Isoxazole 78.6 n/a 36 288324 C3H4N2 1H-Imidazole 132.9 0.6 36 288426 C3H3NO Oxazole -15.5 n/a 36 288880 C2H3N3 1H-1,2,4-Triazole 192.7 0.8 36 288948 CH2N4 1H-Tetrazole 326.6 n/a 42 289805 C4H4N2 Pyridazine 278.4 1.3 42 289952 C4H4N2 1,3-Diazine 195.9 1.4 42 290379 C4H4N2 Pyrazine 196.1 1.5 42 290879 C3H3N3 1,3,5-Triazine 225.9 0.9 18 302012 N2H4 Hydrazine 95.2 0.5 50 352932 C2H5SC2H5 Diethyl sulfide -83.5 2.3 32 353504 CF2O Carbonic difluoride -623.8 6.0 46 353855 CF3CN Acetonitrile, trifluoro- -495.4 2.9 32 420122 C2H4S Thiirane 82.4 n/a 42 420462 CH3CF3 Ethane, 1,1,1-trifluoro- -748.7 3.2 46 431038 C4H6O2 2,3-Butanedione -326.8 n/a 26 460195 C2N2 Cyanogen 309.1 0.8 6 TABLE VII: Database ctd n CAS-n species name Hfg(298.15K) uncert

22 463490 CH2CCH2 allene 190.9 n/a 22 463514 CH2CO Ketene -47.7 n/a 30 463581 OCS Carbonyl sulﬁde -141.7 2.0 42 463821 C5H12 Propane, 2,2-dimethyl- -167.9 n/a 46 471465 C2H4N2O2 Oxalamide -387.1 1.3 46 471476 C2H3NO3 Oxamic acid -552.3 2.2 42 497201 C6H6 Fulvene 224.3 n/a 48 497267 C4H8O2 1,3-Dioxolane, 2-methyl- -350.2 3.3 30 503173 CH3CCCH3 2-Butyne 145.9 n/a 32 503300 C3H6O Oxetane -80.5 0.6 42 504632 C3H8O2 1,3-Propanediol -392.0 3.3 34 504643 C3O2 Carbon suboxide -97.6 1.1 48 505226 C4H8O2 1,3-Dioxane -338.4 1.1 30 506774 ClCN chlorocyanogen 134.2 2.0 50 507200 CH3C(CH3)ClCH3 Propane, 2-chloro-2-methyl- -179.9 n/a 40 513359 C5H10 2-Butene, 2-methyl- -40.8 n/a 50 513440 CH3SHC(CH3)HCH3 1-Propanethiol, 2-methyl- -96.5 0.9 50 513531 CH3C(SH)HCH2CH3 2-Butanethiol -96.1 0.8 50 534156 C4H10O2 1,1-Dimethoxyethane -389.7 0.8 42 540545 CH2ClCH2CH3 Propane, 1-chloro- -131.9 n/a 50 540636 CH2SHCH2SH 1,2-Ethanedithiol -9.3 1.1 34 540670 CH3OC2H5 Ethane, methoxy- -216.5 n/a 58 541311 C5H12S 1-Butanethiol, 3-methyl- -114.6 1.2 48 541355 C4H9NO Butanamide -279.2 0.9 56 541413 C3H5ClO2 Carbonochloridic acid, ethyl ester -459.4 1.7 48 541424 CH3CH(CH3)ONO Iso-propyl nitrite -133.5 4.2 36 542927 C5H6 1,3-Cyclopentadiene 134.3 n/a 58 543599 C5H11Cl Pentane, 1-chloro- -175.2 1.2 48 543679 C3H7ONO Propyl nitrite -118.8 4.2 52 554143 C5H6S Thiophene, 2-methyl- 84.3 0.9 42 557175 C4H10O Methyl propyl ether -238.0 0.8 32 557993 CH3COF Acetyl ﬂuoride -442.1 n/a 40 563462 C5H10 1-Butene, 2-methyl- -34.9 n/a 48 563520 CH2CHCHClCH3 1-Butene, 3-chloro- -45.6 n/a 48 563780 C6H12 1-Butene, 2,3-dimethyl- -65.9 1.5 48 563791 C6H12 2-Butene, 2,3-dimethyl- -70.3 1.5 48 563804 C5H10O 2-Butanone, 3-methyl- -262.6 0.9 48 563837 C4H9NO Propanamide, 2-methyl- -282.6 0.9 32 590181 CH3CHCHCH3 2-Butene, (Z)- -7.4 n/a 30 590192 CH2CCHCH3 1,2-Butadiene 162.3 n/a 7 TABLE VIII: Database ctd n CAS-n species name Hfg(298.15K) uncert

38 591935 C5H8 1,4-Pentadiene 105.7 n/a 38 591957 C5H8 1,2-Pentadiene 140.7 n/a 38 591968 C5H8 2,3-Pentadiene 133.1 n/a 48 591979 CH2ClCHCHCH3 2-Butene, 1-chloro- -49.4 n/a 48 592416 C6H12 1-Hexene -42.1 n/a 46 592427 C6H10 1,5-Hexadiene 85.4 1.7 44 592574 C6H8 1,3-Cyclohexadiene 106.2 n/a 18 593533 CH3F Methyl fluoride -255.0 15.0 58 594207 CH3CCl2CH3 Propane, 2,2-dichloro- -176.7 n/a 58 594434 C3H8O2S (Methylsulphonyl)ethane -408.4 3.3 38 598254 C5H8 1,2-Butadiene, 3-methyl- 129.1 n/a 40 598505 C2H6N2O Urea, methyl- -233.5 1.0 42 598538 C4H10O Propane, 2-methoxy- -252.0 1.0 40 598583 CH3NO3 Methyl nitrate -122.0 1.0 50 598754 C5H12O 2-Butanol, 3-methyl- -316.4 1.8 48 598947 N(CH3)2CONH2 Urea, N,N-dimethyl- -220.0 1.1 48 616126 C6H12 2-Pentene, 3-methyl-, (E)- -63.5 0.9 66 616217 C4H8Cl2 Butane, 1,2-dichloro- -191.2 1.7 58 616422 C2H6O3S Sulfurous acid, dimethyl ester -483.3 2.1 52 616444 C5H6S Thiophene, 3-methyl- 82.6 0.9 46 616455 C4H7NO 2-Pyrrolidinone -197.4 3.0 32 624646 CH3CHCHCH3 2-Butene, (E)- -11.0 n/a 42 624895 CH3SCH2CH3 Ethane, (methylthio)- -59.3 n/a 32 624919 CH3ONO Methyl nitrite -65.4 0.8 50 624920 CH3SSCH3 Disulfide, dimethyl -23.6 n/a 48 625525 NH2CONHC2H5 Urea, ethyl- -257.5 1.0 48 625581 C2H5NO3 Nitric acid, ethyl ester -154.8 3.3 56 625605 C4H8OS s-Ethyl thioacetate -227.8 0.9 40 627203 C5H10 2-Pentene, (Z)- -26.3 0.8 36 627269 C4H5N (E)-2-Butenenitrile 140.7 n/a 46 627510 CH2CHSCHCH2 Divinyl sulfide 106.0 4.0 50 628284 C5H12O Butane, 1-methoxy- -258.1 1.1 58 628295 C5H12S Butane, 1-(methylthio)- -102.2 1.1 50 628320 C5H12O Propane, 1-ethoxy- -272.2 1.2 58 628342 C4H9ClO 1-Chloro-2-ethoxyethane -297.1 2.3 44 628411 C6H8 1,4-Cyclohexadiene 109.0 n/a 14 630080 CO Carbon monoxide -110.5 0.2 46 630182 C5H9N Propanenitrile, 2,2-dimethyl- -3.3 n/a 40 646048 C5H10 2-Pentene, (E)- -31.1 1.3 40 646060 C3H6O2 1,3-Dioxolane -301.7 2.2 8 TABLE IX: Database ctd n CAS-n species name Hfg(298.15K) uncert

44 674828 C4H4O2 2-Oxetanone, 4-methylene- -190.2 0.5 46 693027 C6H10 1-Hexyne 122.3 1.2 38 693867 C5H8 Ethenylcyclopropane 131.2 1.4 46 693890 C6H10 Cyclopentene, 1-methyl- -3.6 0.8 52 693958 C4H5NS 4-Methylthiazole 111.8 0.9 44 693981 C4H6N2 1H-Imidazole, 2-methyl- 89.8 1.1 44 694019 C6H8 Bicyclo(3.1.0)hex-2-ene 158.2 n/a 48 760214 C6H12 Pentane, 3-methylene- -56.1 0.9 46 764352 C6H10 2-Hexyne 107.7 2.4 40 764421 C4H2N2 Fumaronitrile 340.0 3.0 32 765300 C3H7N Cyclopropylamine 77.3 n/a 46 765435 C5H8O Methyl cyclopropyl ketone -115.3 1.2 50 811938 C4H12N2 2-Methyl-1,2-propanediamine -90.2 0.7 44 821078 C6H8 1,3,5-Hexatriene, (E)- 167.8 2.5 30 822355 C4H6 Cyclobutene 156.7 n/a 70 822388 C3H4S3 1,3-Dithiolane-2-thione 93.8 2.0 44 822413 C6H8 Bicyclo[2.1.1]hex-2-ene 251.0 n/a 24 865361 H2CS Thioformaldehyde 114.7 8.0 46 917920 C6H10 1-Butyne, 3,3-dimethyl- 107.0 1.3 48 922623 C6H12 2-Pentene, 3-methyl-, (Z)- -61.9 0.9 48 922690 C4H8O2 Ethene, 1,1-dimethoxy- -280.7 3.8 48 927731 CH2CHCH2CH2Cl 1-Butene, 4-chloro- -28.9 n/a 46 928494 C6H10 3-Hexyne 105.4 1.9 44 930267 C6H8 3-Methylenecyclopentene 115.5 n/a 48 1003038 C5H11N Cyclopentanamine -54.9 0.9 54 1003049 C4H6OS Dihydro-3-(2H)-thiophenone -135.3 2.0 54 1003107 C4H6OS Dihydro-2-(3H)-thiophenone -196.2 2.0 38 1071983 C4N2 2-Butynedinitrile 533.5 0.8 40 1072431 C3H6S Thiirane, methyl- 46.1 2.0 54 1115157 C4H6OS Vinyl sulfoxide 25.0 3.0 38 1120565 C5H8 Cyclobutane, methylene- 121.5 n/a 46 1120598 C4H6S Thiophene, 2,3-dihydro- 90.7 1.3 46 1120623 C6H10 Cyclopentene, 3-methyl- 8.4 2.1 46 1120645 C4H7NO Oxazole, 4,5-dihydro-2-methyl- -130.5 0.9 66 1190223 C4H8Cl2 Butane, 1,3-dichloro- -195.0 1.8 36 1190767 C4H5N (Z)-2-Butenenitrile 134.0 n/a 66 1191088 C4H10S2 1,4-Butanedithiol -50.5 1.8 38 1191953 C4H6O Cyclobutanone -101.3 1.3 38 1191997 C4H6O Furan, 2,3-dihydro- -72.2 0.4 12 1304569 BeO beryllium oxide 136.4 13.0 9 TABLE X: Database ctd n CAS-n species name Hfg(298.15K) uncert

20 1309484 MgO magnesium oxide 151.4 21.0 20 1310732 NaOH sodium hydroxide -191.0 8.0 2 1333740 H2 Hydrogen gas 0.0 0 46 1487156 C5H8O Furan, 2,3-dihydro-5-methyl- -130.2 3.5 50 1551219 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- -89.7 0.8 36 1574409 C5H6 3-Penten-1-yne, (Z)- 258.2 n/a 38 1574410 C5H8 1,3-Pentadiene, (Z)- 82.8 n/a 34 1590870 Si2H6 disilane 79.7 1.3 33 1605738 C(CH3)3 Tert-butyl radical 39.3 n/a 56 1613510 C5H10S 2H-Thiopyran, tetrahydro- -63.3 n/a 42 1615754 CH3CHFCl Ethane, 1-chloro-1-fluoro- -313.8 n/a 40 1630940 C5H10 Cyclopropane, 1,1-dimethyl- -8.2 n/a 50 1634044 C5H12O Propane, 2-methoxy-2-methyl- -283.2 1.3 56 1679078 C5H10S Cyclopentanethiol -47.8 0.8 58 1679089 C5H12S 1-Propanethiol, 2,2-dimethyl- -128.7 0.9 58 1679090 C5H12S 2-Butanethiol, 2-methyl- -126.8 n/a 46 1708323 C4H6S Thiophene, 2,5-dihydro- 87.3 1.2 38 1738369 CH3OCH2CN Methoxyacetonitrile -35.6 0.7 46 1759815 C6H10 Cyclopentene, 4-methyl- 14.6 2.1 56 1795091 C5H10S Thiophene, tetrahydro-2-methyl- -63.9 0.8 58 1878188 C5H12S 1-Butanethiol, 2-methyl- -114.7 1.0 23 1981802 C3H5 Allyl radical 171.0 3.0 36 2004695 C5H6 3-Penten-1-yne, (E)- 259.0 n/a 38 2004708 C5H8 1,3-Pentadiene, (E)- 75.8 n/a 25 2025550 C3H7 Isopropyl radical 76.2 n/a 17 2025561 C2H5 Ethyl radical 107.0 6.0 13 2074875 CN Cyano radical 440.3 5.0 58 2084186 C5H12S 2-Butanethiol, 3-methyl- -121.0 1.0 13 2122487 C2H Ethynyl radical 568.5 5.0 25 2143615 C3H7 n-Propyl radical 87.4 n/a 17 2143682 CH3O Methoxy radical 13.0 4.0 24 2154598 CF2 Difluoromethylene -180.0 10.0 66 2211678 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- -202.2 1.7 48 2211703 CH2CClCH2CH3 1-Butene, 2-chloro- -29.3 n/a 9 2229074 CH3 Methyl radical 146.3 0.5 56 2231574 CH6N4S Carbonothioic dihydrazide 260.2 3.0 33 2264213 CF3 Trifluoromethyl radical -472.0 5.0 72 2314489 C3H6S3 Carbonotrithioic acid, dimethyl ester 57.7 n/a 33 2348552 CH3CHCH2CH3 2-Butyl radical 69.0 2.0 8 2465567 CH2 Methylene 390.4 4.0 10 TABLE XI: Database ctd n CAS-n species name Hfg(298.15K) uncert

40 2516349 C4H9N Cyclobutylamine 41.0 0.4 17 2597435 CH2OH Hydroxymethyl radical -17.8 2.6 15 2597446 HCO Formyl radical 42.0 5.0 44 2612466 C6H8 1,3,5-Hexatriene, (Z)- 172.0 2.5 15 2669898 C2H3 vinyl 299.0 5.0 32 2696926 ClNO Nitrosyl chloride 52.7 0.4 22 2781853 C3H4 cyclopropene 277.0 n/a 42 2809690 C6H6 2,4-Hexadiyne 377.4 n/a 40 2919235 C4H8O Cyclobutanol -144.8 n/a 21 2932787 C3H3 Propargyl radical 339.0 4.0 22 2944050 CS carbon monosulfide 276.5 2.0 42 3031752 C3H8O2 Hydroperoxide, 1-methylethyl -197.1 n/a 30 3100047 C4H6 1-Methylcyclopropene 243.6 n/a 23 3170692 CH3CO Acetyl radical -12.0 3.0 57 3170807 CCl3 Trichloromethyl radical 80.0 5.0 17 3170830 HO2 Hydroperoxy radical 9.7 3.0 7 3315375 CH Methylidyne 597.4 1.3 9 3352576 OH Hydroxyl radical 39.3 0.2 50 3710847 C4H11NO Ethanamine, N-ethyl-N-hydroxy- -121.8 0.7 25 3744078 NF2 Difluoroamino radical 34.4 5.0 15 3889756 CF Fluoromethylidyne 255.2 8.0 23 3889767 CCl carbon monochloride 439.6 40.0 66 4028562 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- -202.3 1.7 44 4076362 C2H4N4 1H-Tetrazole, 5-methyl- 280.7 2.6 58 4110503 C5H12S Sulfide, ethyl propyl -104.7 0.8 48 4164287 C2H6N2O2 Methanamine, N-methyl-N-nitro- -5.0 1.3 38 4170303 CHOCHCHCH3 2-Butenal -100.5 1.5 41 4348350 C5H11 2-Methylbut-2-yl radical 28.0 3.0 44 4418615 CH3N5 5-Aminotetrazole 323.8 2.6 44 4426113 C5H7N Cyclobutanecarbonitrile 147.3 1.1 50 4426486 C4H12N2 1,2-Butanediamine -73.6 0.8 48 4628211 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- -37.7 n/a 33 4630459 CH2CH(CH3)2 Isobutyl radical 57.3 n/a 56 4740005 C5H10S Thiophene, tetrahydro-3-methyl- -60.5 0.8 48 4806615 C6H12 Cyclobutane, ethyl- -27.7 0.7 48 4894615 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- -43.1 n/a 30 5009278 C3H4O Cyclopropanone 16.0 4.2 58 5145993 C5H12S Propane, 2-(ethylthio)- -117.2 2.5 36 5164352 C5H6 Bicyclo[2.1.0]pent-2-ene 333.0 n/a 46 5194503 C6H10 2,4-Hexadiene, (E,Z)- 48.1 1.7 11 TABLE XII: Database ctd n CAS-n species name Hfg(298.15K) uncert

46 5194514 C6H10 2,4-Hexadiene, (E,E)- 44.4 1.7 56 5296628 C5H10S 3-Ethylthio-1-propene 18.0 2.9 36 5500210 C4H5N Cyclopropanecarbonitrile 182.7 0.7 44 5765446 C4H5NO Isoxazole, 5-methyl- 34.1 0.8 50 6032297 C5H12O 2-Pentanol -313.8 1.1 46 6108618 C6H10 (Z),(Z)-2,4-Hexadiene 52.3 1.7 30 6142730 C4H6 Methylenecyclopropane 200.5 n/a 58 6163640 C5H12S Propane, 2-methyl-2-(methylthio)- -121.0 0.8 36 6746947 C5H6 Cyclopropylacetylene 292.0 1.6 22 6829523 HCP HCP 212.2 20.0 32 6851930 CH3CHS Thioacetaldehyde 50.0 8.0 48 6921353 C5H10O Oxetane, 3,3-dimethyl- -148.2 1.7 54 7285327 C3H4O2S 2H-Thiete-1,1-dioxide -124.3 2.9 46 7318674 C6H10 1,4-Hexadiene, (Z)- 77.4 1.7 46 7319008 C6H10 trans-1,4-Hexadiene 74.1 1.7 32 7446095 SO2 Sulfur dioxide -296.8 0.2 40 7446119 SO3 Sulfur trioxide -395.9 0.7 64 7446700 AlCl3 Aluminum trichloride -584.6 2.9 20 7447418 LiCl lithium chloride -195.7 12.6 4 7580678 LiH Lithium Hydride 140.6 0.04 48 7611861 CHClCHCH2CH3 (Z)-1-Chloro-1-butene -19.2 n/a 48 7611872 CHClCHCH2CH3 (E)-1-Chloro-1-butene -16.5 n/a 50 7616946 ClFO3 Perchloryl fluoride -21.4 2.9 30 7631869 SiO2 silicon dioxide -322.1 10.0 32 7637072 BF3 Borane, trifluoro- -1136.0 0.8 12 7646697 NaH sodium hydride 124.3 19.2 18 7647010 HCl Hydrogen chloride -92.3 0.10 28 7647145 NaCl Sodium Chloride -181.4 2.1 60 7647190 PF5 Phosphorus pentafluoride -1593.3 1.3 10 7664393 HF Hydrogen fluoride -273.3 0.7 10 7664417 NH3 Ammonia -45.9 0.3 50 7664939 H2SO4 Sulfuric acid -732.7 2.0 20 7681494 NaF sodium fluoride -290.5 2.1 32 7697372 HNO3 Nitric acid -133.9 0.6 66 7719122 PCl3 Phosphorus trichloride -288.7 5.4 18 7722841 H2O2 Hydrogen peroxide -135.9 0.2 14 7727379 N2 Nitrogen gas 0.0 0 10 7732185 H2O Water -241.8 0.04 18 7782414 F2 Fluorine gas 0.0 0 16 7782447 O2 Oxygen gas 0.0 0 12 TABLE XIII: Database ctd n CAS-n species name Hfg(298.15K) uncert

34 7782505 Cl2 Chlorine 0.0 0 24 7782776 HNO2 Nitrous acid -78.9 0.6 18 7783064 H2S Hydrogen sulfide -20.6 0.5 26 7783417 F2O Difluorine monoxide 24.5 1.6 34 7783542 NF3 Nitrogen trifluoride -132.1 1.1 42 7783553 PF3 Phosphorus trifluoride -958.4 3.8 50 7783611 SiF4 Silicon tetrafluoride -1615.0 0.8 40 7784181 AlF3 Aluminum trifluoride -1209.3 2.5 16 7784216 AlH3 aluminum trihydride 128.9 20.0 6 7787522 BeH2 beryllium dihydride 125.5 n/a 50 7789211 HSO3F Fluorosulfonic acid -753.1 8.4 12 7789244 LiF lithium fluoride -340.8 8.4 24 7789255 FNO Nitrosyl fluoride -65.0 2.0 40 7789266 FNO3 Fluorine nitrate 15.0 3.0 26 7790898 ClF Chlorine monofluoride -50.3 0.4 44 7790912 ClF3 Chlorine trifluoride -164.6 5.0 26 7790923 HOCl hypochlorous acid -74.5 2.1 42 7791211 Cl2O Dichlorine monoxide 81.0 2.0 66 7791255 SO2Cl2 Sulfuryl chloride -354.8 2.1 18 7803498 NH2OH hydroxylamine -50.0 10.0 18 7803512 PH3 Phosphine 5.4 1.7 18 7803625 SiH4 Silane 34.7 1.5 22 10024972 N2O Nitrous oxide 81.6 0.5 66 10025782 SiHCl3 Trichlorosilane -496.2 4.2 74 10025873 Cl3PO Phosphoryl chloride -559.8 1.7 82 10026047 SiCl4 Silane, tetrachloro- -662.2 0.8 100 10026138 PCl5 Phosphorus pentachloride -360.2 4.2 24 10028156 O3 Ozone 141.8 2.0 33 10049044 OClO Chlorine dioxide 97.0 8.0 22 10097286 SiO Silicon monoxide -100.4 8.4 15 10102439 NO Nitric oxide 90.3 0.2 23 10102440 NO2 Nitrogen dioxide 34.2 0.5 56 10294345 BCl3 Borane, trichloro- -403.0 2.1 40 10325390 BHCl2 Borane, dichloro- -251.9 5.0 46 10544726 N2O4 Dinitrogen tetroxide 11.1 1.0 38 10544737 N2O3 Dinitrogen trioxide 86.6 1.0 23 11128248 SiF silicon monofluoride -25.2 11.0 28 12032369 MgS magnesium sulfide 120.7 30.0 23 12033566 NS Mononitrogen monosulfide 267.4 50.0 21 12033602 SiN Silicon nitride 403.7 36.0 13 TABLE XIV: Database ctd n CAS-n species name Hfg(298.15K) uncert

17 12061700 FO Oxygen monofluoride 109.0 10.0 12 12070154 C2 Dicarbon 830.5 10.0 21 12141116 MgOH magnesium hydroxide -94.5 33.0 11 12142777 LiO lithium oxide 84.1 20.9 30 12185090 P2 Phosphorus dimer 144.0 2.0 60 12185103 P4 Phosphorus tetramer 58.9 0.3 21 12228396 BS boron sulfide 243.1 17.0 29 12251900 AlS Aluminum sulfide 232.7 6.0 56 12258989 Na2Cl2 Disodium dichloride -566.1 8.4 31 12281366 PS phosphorus sulfide 150.4 12.0 21 12326851 CP Carbon monophosphide 520.2 8.0 19 12401864 NaO sodium monoxide 83.7 41.8 30 12504415 SiS silicon monosulfide 106.0 12.6 13 12505770 BO boron monoxide 0.0 8.0 28 12597352 Si2 silicon dimer 583.9 22.0 8 13283313 BH3 boron trihydride 106.7 10.0 40 13444901 ClNO2 Nitryl chloride 12.5 1.0 16 13453526 HCF Fluoromethylene 105.3 25.0 34 13465071 H2S2 HSSH 15.5 n/a 34 13465786 SiH3Cl chlorosilane -141.8 8.0 50 13478201 F3PO Phosphoryl fluoride -1252.0 8.0 56 13497966 AlFCl2 Aluminum dichloride fluoride -791.4 7.0 26 13537332 SiH3F monofluorosilane -376.6 20.9 48 13569329 SiCl2 Dichlorosilylene -163.1 4.2 30 13595818 AlCl Aluminum monochloride -51.5 6.3 22 13595829 AlF Aluminum monofluoride -265.7 3.4 13 13597961 BeF Beryllium monofluoride -169.9 8.0 5 13597972 BeH beryllium monohydride 321.0 29.0 20 13598226 BeS beryllium sulfide 264.0 63.0 78 13701672 B2Cl4 Diboron tetrachloride -490.0 10.0 24 13709836 BHF2 Difluoroborane -739.6 5.0 17 13765430 PH2 Phosphino radical 119.6 6.2 17 13765441 SiH3 silyl 204.5 10.0 6 13766262 BH Boron monohydride 442.7 8.4 26 13766284 B2O2 Diboron dioxide -457.7 10.0 9 13770406 NH2 Amino radical 190.4 6.3 8 13774920 NH Imidogen 358.4 10.0 15 13774942 SiH Silylidyne 368.6 8.0 32 13776620 N2F2 Dinitrogen difluoride, (E)- 67.3 10.0 32 13812436 N2F2 (Z)-Difluorodiazene 62.0 10.0 14 TABLE XV: Database ctd n CAS-n species name Hfg(298.15K) uncert

21 13814501 BeCl beryllium chloride 60.7 12.6 48 13814658 AlF2Cl Aluminum chloride difluoride -999.1 7.0 24 13817066 HPO HPO -56.9 40.0 16 13825906 SiH2 silicon dihydride 273.3 5.0 24 13827322 SO Sulfur monoxide 5.0 1.3 21 13840885 BO2 Boron dioxide -309.1 20.0 42 13847659 F3NO Nitrogen trifluoride oxide -187.0 7.0 17 13940211 SH Mercapto radical 140.4 3.5 42 13952846 CH3C(NH2)HCH2CH3 2-Butanamine -106.3 1.7 46 13965736 B2F4 Diboron tetrafluoride -1438.0 7.0 31 13966579 SiCl Clorosilylidyne 142.4 41.0 16 13967061 NF nitrogen fluoride 233.0 3.0 16 13967141 PH phosphorus monohydride 253.6 33.5 14 13967221 AlH aluminum monohydride 259.4 20.0 18 14034798 HOF Hypofluorous acid -96.9 5.0 16 14332286 HNO Nitrosyl hydride 107.0 0.2 13 14332537 MgH magnesium monohydride 229.8 6.1 6 14452596 Li2 Lithium dimer 215.9 3.0 8 14452609 Be2 Beryllium 637.2 7.0 7 14452643 BH2 boron dihydride 318.3 11.0 23 14452665 PO Phosphorus monoxide -27.9 3.2 21 14457648 AlO Aluminum monoxide 66.9 8.0 15 14457659 AlH2 aluminum dihydride 276.8 20.0 46 14596920 C6H10 1,3-Hexadiene, (Z)- 58.6 1.7 21 14953287 MgF Magnesium monofluoride -232.3 10.0 29 14989298 MgCl magnesium monochloride -54.7 6.1 25 14989301 ClO Monochlorine monoxide 101.2 2.1 33 14989323 SCl sulfur monochloride 156.5 16.7 25 15499237 FO2 Dioxygen monofluoride 25.4 2.0 42 15892236 C4H10O 2-Butanol, (.+/-.)- -292.7 0.3 24 16027922 PF phosphorus monofluoride -52.2 20.9 25 16068965 FS Monosulfur monofluoride 15.4 6.0 44 16529661 C5H7N (E)-3-Pentenenitrile 125.6 1.3 40 16668670 C6H4 (Z)-Hexa-1,5-diyne-3-ene 541.8 n/a 40 16668681 C6H4 (E)-Hexa-1,5-diyne-3-ene 538.1 n/a 44 16681779 C2H4N4 1H-Tetrazole, 1-methyl- 322.9 2.0 44 16681780 C2H4N4 2H-Tetrazole, 2-methyl- 328.4 0.7 42 16955354 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 304.5 n/a 32 17167554 PCl phosphorus chloride 134.6 40.0 33 17376099 ClOO Chlorine dioxide 98.0 4.0 15 TABLE XVI: Database ctd n CAS-n species name Hfg(298.15K) uncert

22 17739478 PN Phosphorus mononitride 171.5 15.0 46 18936179 C5H9N Butanenitrile, 2-methyl- 2.4 1.4 46 20237347 C6H10 (E)-1,3-Hexadiene 54.4 1.7 22 20583555 BCl boron monochloride 172.6 25.0 14 20611590 HBO Boron hydride oxide -210.6 25.0 13 20768687 BeOH beryllium hydroxide -99.7 40.0 40 20901217 SSO Disulfur monoxide -56.0 1.4 32 23550450 S2 Sulfur dimer 128.6 0.3 22 25681792 Na2 Disodium 142.1 1.2 44 25899507 C5H7N (Z)-2-Pentenenitrile 115.0 1.2 44 26294984 C5H7N (E)-2-Pentenenitrile 119.7 1.0 24 29904798 Mg2 Magnesium dimer 287.6 0.08 20 30664121 H2F2 Hydrogen ﬂuoride dimer -569.9 4.0 44 30830207 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 303.8 n/a 44 30842901 C4H5NO 3-Methylisoxazole 35.6 0.7 26 32752946 Al2 Dialuminum 501.3 20.0 48 37765154 C2H6N2O2 (E)-Azodioxymethane 65.9 4.2 49 39594917 ClS2 Sulfur chloride 78.6 8.4 44 59660649 C6H8 cis-2,3,4-Hexatriene 264.8 n/a 44 59660650 C6H8 trans-2,3,4-Hexatriene 264.8 n/a 46 62957602 C4H7NO Ethoxyacetonitrile -69.5 0.6 20 66039278 SiC Silicon monocarbide 735.0 20.0 1 12385136 H Hydrogen atom 218.0 0.006 3 7439932 Li Lithium atom 159.3 1.0 4 7440417 Be Beryllium atom 324.0 5.0 5 7440428 B Boron atom 565.0 5.0 6 7440440 C Carbon atom 716.7 0.5 7 17778880 N Nitrogen atom 472.7 0.4 8 17778802 O Oxygen, atomic 249.2 0.10 9 14762948 F Fluorine atom 79.4 0.3 11 7440235 Na Sodium atom 107.5 0.7 12 7439954 Mg Magnesium atom 147.1 0.8 13 7429905 Al Aluminum atom 330.0 4.0 14 7440213 Si Silicon atom 450.0 8.0 15 7723140 P Phosphorus atom 316.5 1.0 16 7704349 S Sulfur atom 277.2 0.1 17 22537151 Cl Chlorine atom 121.3 0.008