PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Co(III)S6 (MEDTCO10)
3485 Co(III)S6 (MEDTCO10)
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ΔHf: -65.7 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.
UHF PM7
Co(III)S6 (MEDTCO10)
H=-65.7 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.34401719 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.25809343 +1 86.1233644 +1 0.0000000 +0 1 2 0
C 1.83363910 +1 118.4100123 +1 -135.1747313 +1 2 1 3
C 1.86685104 +1 104.2928512 +1 110.6713387 +1 2 1 4
C 1.50828420 +1 108.6296811 +1 45.6311279 +1 5 2 1
S 2.34595590 +1 90.2351044 +1 177.8367254 +1 1 2 3
S 2.34384402 +1 90.4125509 +1 90.3442524 +1 1 2 7
S 2.25755956 +1 91.7646667 +1 -176.4287980 +1 1 2 8
S 2.25745074 +1 91.8888544 +1 178.1977027 +1 1 9 2
C 1.83332995 +1 118.3044346 +1 132.7472483 +1 7 1 2
C 1.86607214 +1 104.2055996 +1 110.6933424 +1 7 1 11
C 1.83371990 +1 118.2964905 +1 42.5013402 +1 8 1 2
C 1.86641690 +1 104.2418713 +1 110.6146463 +1 8 1 13
C 1.50834178 +1 108.6150265 +1 45.8453389 +1 12 7 1
C 1.50845503 +1 108.5227989 +1 45.9963583 +1 14 8 1
H 1.09781001 +1 112.2637830 +1 49.9719758 +1 4 2 1
H 1.09468170 +1 110.4067071 +1 121.2245039 +1 4 2 17
H 1.09667624 +1 109.2074205 +1 118.6382141 +1 4 2 18
H 1.10395178 +1 108.3311173 +1 121.7623477 +1 5 2 6
H 1.11041617 +1 109.1700229 +1 116.6357313 +1 5 2 20
H 1.10260939 +1 112.6855398 +1 77.0401023 +1 6 5 2
H 1.10938174 +1 110.9341462 +1 119.7581521 +1 6 5 22
H 1.09790068 +1 112.2352913 +1 49.7665305 +1 11 7 1
H 1.09666621 +1 109.1814385 +1 -120.1189413 +1 11 7 24
H 1.09471039 +1 110.4389255 +1 -118.6805719 +1 11 7 25
H 1.11050616 +1 109.1774430 +1 -121.5916704 +1 12 7 15
H 1.10405214 +1 108.3237858 +1 -116.6489071 +1 12 7 27
H 1.09788848 +1 112.2259320 +1 50.4348221 +1 13 8 1
H 1.09466248 +1 110.4374424 +1 121.1620656 +1 13 8 29
H 1.09659178 +1 109.2081496 +1 118.6986718 +1 13 8 30
H 1.11039378 +1 109.2551137 +1 -121.5631731 +1 14 8 16
H 1.10397286 +1 108.3640778 +1 -116.7313906 +1 14 8 32
H 1.10932883 +1 110.9265239 +1 -163.1814349 +1 15 12 7
H 1.10255055 +1 112.6954290 +1 -119.7302011 +1 15 12 34
H 1.10930636 +1 110.9436068 +1 -163.3844119 +1 16 14 8
H 1.10259668 +1 112.6787576 +1 -119.7153123 +1 16 14 36