PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Mn(CO)3N2I (YOMHEN)
5914 Mn(CO)3N2I (YOMHEN)
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ΔHf: -83.2 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
Mn(CO)3N2I (YOMHEN)
H=-83.2 HR=PW91D
I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Mn 2.45904482 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.91070766 +1 87.6087131 +1 0.0000000 +0 2 1 0
C 2.44463055 +1 143.6153698 +1 89.0935522 +1 3 2 1
C 1.39020138 +1 90.7858865 +1 -179.0864259 +1 4 3 2
C 1.39105915 +1 118.6684945 +1 0.2774924 +1 5 4 3
C 1.36794437 +1 128.3171618 +1 -178.4779113 +1 3 2 4
C 2.38311962 +1 80.3551554 +1 178.3354231 +1 3 2 7
C 1.39675295 +1 156.4299456 +1 179.2479512 +1 8 3 2
C 1.39018793 +1 119.2247797 +1 178.4026453 +1 9 8 3
C 1.39123513 +1 118.6571827 +1 -0.1757376 +1 10 9 8
C 1.39795448 +1 120.1822092 +1 0.5791779 +1 11 10 9
C 1.85260155 +1 92.1424895 +1 178.0418894 +1 2 1 3
C 1.85263018 +1 92.2062913 +1 88.0030349 +1 2 1 13
C 1.84592052 +1 89.2243514 +1 -178.4929101 +1 2 14 1
N 1.36804180 +1 122.3111564 +1 -0.0279081 +1 12 11 10
O 1.15224511 +1 130.9939085 +1 -177.6842990 +1 13 1 2
O 1.15236684 +1 131.1397888 +1 177.7153419 +1 14 1 2
O 1.15292951 +1 179.0484676 +1 75.7212383 +1 15 2 13
H 1.08898193 +1 148.6957401 +1 179.4951457 +1 4 3 5
H 1.08983262 +1 120.5635293 +1 179.6474951 +1 5 4 6
H 1.09091039 +1 120.6160141 +1 179.3335760 +1 6 5 4
H 1.10135284 +1 118.9901872 +1 0.1529700 +1 7 3 2
H 1.08896282 +1 120.2475100 +1 -179.5289453 +1 9 8 10
H 1.08980608 +1 120.5761435 +1 -179.6723179 +1 10 9 11
H 1.09093252 +1 120.6044122 +1 -179.7861284 +1 11 10 12
H 1.10136340 +1 118.6963746 +1 -179.1179710 +1 12 11 16
C 1.38666118 +1 114.9447297 +1 0.4577379 +1 3 2 8