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

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