PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ga(iii)o2c2 (bezhap)
3795 Ga(III)O2C2 (BEZHAP)
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ΔHf: -83.4 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
Ga(III)O2C2 (BEZHAP)
H=-83.4 HR=PW91D
Ga 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.96454003 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.96470041 +1 135.6427897 +1 0.0000000 +0 1 2 0
O 1.98169492 +1 106.9390382 +1 -138.5757160 +1 1 2 3
C 2.32407823 +1 80.4349148 +1 -104.3269640 +1 4 1 2
C 1.39534749 +1 157.2525035 +1 -178.1305419 +1 5 4 1
C 1.38196902 +1 128.5274547 +1 -2.5300228 +1 6 5 4
C 1.38912295 +1 129.8591571 +1 0.0918067 +1 7 6 5
C 1.38873511 +1 128.7403235 +1 0.3778473 +1 8 7 6
C 1.38238924 +1 129.8530376 +1 0.0643673 +1 9 8 7
C 1.27276576 +1 116.4401962 +1 0.3504774 +1 4 1 5
H 1.09002927 +1 109.9314914 +1 117.3088474 +1 2 1 3
H 1.08811358 +1 110.9364150 +1 -120.3419725 +1 2 1 12
H 1.08999666 +1 109.9465420 +1 -120.3223936 +1 2 1 13
H 1.08979218 +1 110.1475854 +1 -162.0927253 +1 3 1 2
H 1.08855934 +1 110.6348117 +1 120.0453347 +1 3 1 15
H 1.08944692 +1 110.1253636 +1 120.4671270 +1 3 1 16
H 1.10133198 +1 114.2949539 +1 -179.7699371 +1 6 5 7
H 1.10703142 +1 115.0063879 +1 -179.9260023 +1 7 6 8
H 1.09841037 +1 115.6107642 +1 179.9235073 +1 8 7 9
H 1.10709739 +1 115.1335074 +1 179.8812264 +1 9 8 10
H 1.10140565 +1 117.2385053 +1 179.6532584 +1 10 9 8
O 1.27237289 +1 83.9514174 +1 178.2886582 +1 5 4 6