PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
nabo2
1687 NaBO2
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ΔHf: -153.4 kcal/mol, REF: W. J. Pietro, M. M. Francl, W. J. Hehre, D. J. DeFrees, J. A. Pople, J. S. Binkley, J. Am. Chem. Soc., 104, 5039 (1982).
I.P.: 9.2 eV, REF: H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
PM7
NaBO2
H=-153.4 HR=PFHD1982 I=9.2 IR=RDSH1977
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.03756296 +1 0.0000000 +0 0.0000000 +0 1 0 0
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 2 1 0
B 1.27025197 +1 91.0759789 +1 180.0000000 +0 2 3 1
O 1.20588372 +1 179.9513613 +1 179.8970716 +1 4 2 3