PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
co2(co)8r
3507 Co2(CO)8 (Geo)
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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.
RELSCF=100 PULAY SHIFT PM7
Co2(CO)8
<Co-Co> GR=PW91D GWT=2
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Co 2.47008000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.54928871 +1 125.3924940 +1 0.0000000 +0 1 2 0
C 1.83633386 +1 47.7223949 +1 -60.3586826 +1 1 2 3
C 1.83654412 +1 47.7297692 +1 -60.2889098 +1 2 1 3
O 1.16830048 +1 151.0404039 +1 -179.7963176 +1 3 2 1
O 1.20081633 +1 137.6661164 +1 -179.0342179 +1 4 1 2
O 1.20071651 +1 137.6613753 +1 -178.8752909 +1 5 2 1
C 1.53563491 +1 111.2407459 +1 -67.9598351 +1 1 2 4
C 1.53488102 +1 110.9799949 +1 -103.1939293 +1 1 2 9
O 1.17386132 +1 137.8018564 +1 179.6295992 +1 9 2 1
O 1.17399494 +1 137.4680833 +1 -179.5683284 +1 10 2 1
C 1.54931406 +1 125.3591953 +1 60.3346167 +1 2 1 5
C 1.53496986 +1 111.0866035 +1 128.4499642 +1 2 1 13
C 1.53535053 +1 111.1041576 +1 103.2079688 +1 2 1 14
O 1.16831699 +1 150.9669754 +1 -179.8183004 +1 13 1 2
O 1.17403868 +1 137.6031932 +1 -179.4636132 +1 14 1 2
O 1.17392215 +1 137.5668539 +1 179.7232523 +1 15 1 2