PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
gen4f(-) (beglii)
3899 GeN4F(-) (BEGLII)
(Previous)
(Back)
(Next)
ΔHf: -278.1 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.
CHARGE=-1 PM7
GeN4F(-) (BEGLII)
H=-278.1 HR=PW91D
Ge 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.38510627 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.82180726 +1 95.5965949 +1 0.0000000 +0 1 2 0
O 1.82292951 +1 95.3758926 +1 -179.9864041 +1 1 2 3
O 1.79127324 +1 112.8774851 +1 88.5545865 +1 1 2 4
O 1.79112169 +1 112.7671407 +1 -179.8534675 +1 1 2 5
C 1.31164489 +1 110.5815715 +1 -110.9747498 +1 3 1 2
C 1.31969112 +1 111.1873842 +1 93.9131830 +1 5 1 2
C 1.37986010 +1 124.5819710 +1 -179.0932538 +1 8 5 1
C 1.40907615 +1 117.9669462 +1 -179.9270355 +1 9 8 5
C 1.38412974 +1 121.2844135 +1 0.2255230 +1 10 9 8
C 1.38269966 +1 125.1483118 +1 178.8202655 +1 7 3 1
C 1.31138399 +1 110.5716471 +1 -110.7852897 +1 4 1 2
C 1.31966026 +1 111.2156975 +1 93.5664531 +1 6 1 2
C 1.37972500 +1 124.5776287 +1 -179.0072145 +1 14 6 1
C 1.40910137 +1 117.9592526 +1 -179.9236813 +1 15 14 6
C 1.38408861 +1 121.2968742 +1 0.2374701 +1 16 15 14
C 1.38269883 +1 125.1485444 +1 178.7518895 +1 13 4 1
H 1.08031122 +1 120.9828201 +1 -179.8091668 +1 9 8 10
H 1.08308680 +1 118.6636217 +1 179.9697059 +1 10 9 11
H 1.08381612 +1 119.9439467 +1 179.9952372 +1 11 10 9
H 1.07980695 +1 120.8107232 +1 -0.3909542 +1 12 7 3
H 1.08028858 +1 121.0078870 +1 -179.7700190 +1 15 14 16
H 1.08306076 +1 118.6566919 +1 -179.9959722 +1 16 15 17
H 1.08377826 +1 119.9493731 +1 -179.9813795 +1 17 16 15
H 1.07978771 +1 120.8156204 +1 -0.3539634 +1 18 13 4