PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sic3cl (guhhas)
2457 SiC3Cl (GUHHAS)
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ΔHf: -88.2 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
SiC3Cl (GUHHAS)
H=-88.2 HR=PW91D
Si 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.85745968 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.85736036 +1 110.8044265 +1 0.0000000 +0 1 2 0
Cl 2.03450476 +1 107.9609992 +1 -118.3333157 +1 1 2 3
H 1.10750365 +1 111.5726875 +1 176.8494115 +1 2 1 3
H 1.10747224 +1 111.6187043 +1 -119.6836256 +1 2 1 5
H 1.10618919 +1 112.0628477 +1 -120.1291787 +1 2 1 6
H 1.10616631 +1 112.0300475 +1 62.9751393 +1 3 1 2
H 1.10741323 +1 111.6559352 +1 -120.1809026 +1 3 1 8
C 1.85732709 +1 110.7835798 +1 -118.3306988 +1 1 2 4
H 1.10743959 +1 111.6335461 +1 57.4562883 +1 10 1 2
H 1.10748678 +1 111.5909822 +1 119.7468778 +1 10 1 11
H 1.10615968 +1 112.0354378 +1 120.1021378 +1 10 1 12
H 1.10752764 +1 111.5632149 +1 -119.7329380 +1 3 1 9