PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
kbo2
2671 KBO2
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ΔHf: -161.1 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.: 8.6 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
KBO2
I=8.62 IR=LLNBS82 H=-161.1 HR=JANAF86
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.26040489 +1 0.0000000 +0 0.0000000 +0 1 0 0
B 1.27204827 +1 177.6611177 +1 180.0000000 +0 2 1 0
O 1.20702838 +1 179.9799784 +1 0.0000967 +1 3 2 1