PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
geno3f (gaqmeq)
3897 GeNO3F (GAQMEQ)
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ΔHf: -215.3 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
GeNO3F (GAQMEQ)
H=-215.3 HR=PW91D
Ge 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.40134046 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.73518710 +1 96.9389269 +1 0.0000000 +0 1 2 0
N 2.20529648 +1 82.9322987 +1 -179.9334336 +1 1 3 2
C 1.48102289 +1 105.1740513 +1 -117.1704692 +1 4 1 3
C 1.56385443 +1 106.0331171 +1 -24.1904762 +1 5 4 1
O 1.37286020 +1 109.5091302 +1 43.5402413 +1 6 5 4
O 1.73502168 +1 97.0961413 +1 120.0362226 +1 1 2 3
C 1.37265814 +1 118.3021121 +1 -155.0597457 +1 8 1 2
C 1.48117461 +1 105.2209122 +1 -119.9966043 +1 4 1 5
H 2.03405540 +1 107.6909881 +1 -124.1472929 +1 3 1 2
H 1.11021052 +1 110.2821242 +1 117.2211317 +1 5 4 6
H 1.10752602 +1 110.7528199 +1 115.7499690 +1 6 5 7
H 1.10703604 +1 109.8384564 +1 75.8013855 +1 9 8 1
H 1.11017314 +1 110.3144406 +1 93.1433656 +1 10 4 1
H 1.81647772 +1 61.5310219 +1 -152.1475624 +1 11 3 1
H 2.41518953 +1 93.1019682 +1 74.9120986 +1 16 11 3
H 1.78543393 +1 77.9723930 +1 41.9190593 +1 17 16 11
H 1.10700419 +1 111.1287277 +1 122.8178741 +1 6 5 13
H 1.10742468 +1 105.3675926 +1 118.6650314 +1 9 8 14
H 1.10318677 +1 113.1702818 +1 120.5529343 +1 5 4 12
H 1.10327616 +1 113.1654103 +1 120.5283547 +1 10 4 15
C 1.10736885 +1 34.8806108 +1 -34.2482802 +1 16 11 17
C 1.10332057 +1 36.3605308 +1 -65.7692054 +1 18 17 16