PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sic4(-) (fogmet)
1894 SiC4(-) (FOGMET)
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ΔHf: -19.7 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
SiC4(-) (FOGMET)
H=-19.7 HR=PW91D
Si 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.88936856 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.79211920 +1 111.0025787 +1 0.0000000 +0 1 2 0
C 1.42005061 +1 126.6551572 +1 128.4467057 +1 3 1 2
H 1.06578367 +1 127.6227049 +1 -0.6187528 +1 4 3 1
C 1.40804041 +1 107.9307971 +1 -179.9127879 +1 4 3 5
H 1.06122079 +1 126.0047210 +1 -179.9850119 +1 6 4 3
C 1.41373988 +1 108.2355755 +1 -179.9482649 +1 6 4 7
H 1.06129413 +1 125.7618492 +1 179.9591675 +1 8 6 4
C 1.40749726 +1 108.2107307 +1 -179.9990676 +1 8 6 9
H 1.06604909 +1 124.4275138 +1 179.9343884 +1 10 8 6
C 1.89076280 +1 107.6033514 +1 -121.6726756 +1 1 2 3
C 1.88650429 +1 108.1991623 +1 -116.6197859 +1 1 2 12
H 1.09673589 +1 112.1125248 +1 178.1150449 +1 2 1 3
H 1.10191509 +1 109.7336633 +1 -121.1018771 +1 2 1 14
H 1.10171893 +1 109.7755122 +1 -117.8282434 +1 2 1 15
H 1.09652174 +1 112.1636084 +1 -56.7758239 +1 12 1 2
H 1.10142623 +1 109.7440965 +1 -121.1802680 +1 12 1 17
H 1.10179627 +1 109.6356860 +1 -117.7739251 +1 12 1 18
H 1.09719074 +1 112.0621378 +1 55.7686785 +1 13 1 2
H 1.10194927 +1 109.9125629 +1 121.1113428 +1 13 1 20
H 1.10239849 +1 109.7591874 +1 118.0006976 +1 13 1 21