PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hydrogen isothiocyanate
2109 Hydrogen isothiocyanate
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ΔHf: 30.0 kcal/mol, REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
I.P.: 9.9 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
PM7
Hydrogen isothiocyanate
H=30.0 HR=JANAF86 I=9.94 IR=LLNBS82
H 0.00388539 +1 -0.00563856 +1 0.00000049 +1
N 0.95334698 +1 -0.16552507 +1 -0.00029243 +1
C 2.13611186 +1 -0.07900684 +1 -0.00014271 +1
S 3.70484390 +1 -0.08578405 +1 -0.00019015 +1