PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
manganese hexacarbonyl, cation
3263 Manganese hexacarbonyl, cation
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ΔHf: -49.7 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.
I.P.: 12.2 eV, 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
Manganese hexacarbonyl, cation
I=12.16 IR=PW91D H=-49.7 HR=PW91D
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.89292204 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.13890011 +1 179.9232605 +1 0.0000000 +0 2 1 0
C 1.89290505 +1 179.9960973 +1 9.0858813 +1 1 2 3
O 1.13890020 +1 179.9334306 +1 171.0163671 +1 4 1 2
C 1.89288714 +1 89.9962203 +1 -119.8395053 +1 1 2 3
O 1.13889398 +1 134.9640927 +1 179.7898006 +1 6 2 1
C 1.89292208 +1 90.0103147 +1 -179.9050044 +1 1 2 6
O 1.13890577 +1 135.0506112 +1 -179.9010695 +1 8 2 1
C 1.89289979 +1 89.9902966 +1 89.9923676 +1 1 2 8
O 1.13887055 +1 134.9365030 +1 -179.9942255 +1 10 2 1
C 1.89290803 +1 90.0108133 +1 179.9872734 +1 1 2 10
O 1.13893129 +1 135.0665232 +1 179.9071332 +1 12 2 1