PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cyclopentadienyl molybdenum nitrosyl dicarbonyl
4816 Cyclopentadienyl molybdenum nitrosyl dicarbonyl
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ΔHf: -67.4 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.
SHIFT=80 PULAY PM7
Cyclopentadienyl molybdenum nitrosyl dicarbonyl
H=-67.4 HR=PW91D
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.50393095 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.41840040 +1 77.9278255 +1 0.0000000 +0 2 1 0
C 1.42873039 +1 108.1494915 +1 64.8117761 +1 3 2 1
C 1.41881373 +1 108.1076490 +1 0.0091697 +1 4 3 2
C 1.43590417 +1 70.3671533 +1 114.5329298 +1 2 1 3
H 1.07239139 +1 123.4189538 +1 120.0840127 +1 2 1 6
H 1.07085446 +1 126.1840501 +1 175.4993035 +1 3 2 4
H 1.07051136 +1 125.5410325 +1 175.4770811 +1 4 3 5
H 1.07267931 +1 125.9324135 +1 172.8117178 +1 5 4 3
H 1.06992181 +1 125.8058742 +1 120.8720606 +1 6 2 1
C 1.99441991 +1 128.1149981 +1 -129.5548672 +1 1 2 3
C 1.99422602 +1 88.7184200 +1 -83.7592616 +1 1 2 12
N 1.83936544 +1 143.2288660 +1 -85.3611623 +1 1 2 13
O 1.16094094 +1 151.4992570 +1 179.2872727 +1 12 2 1
O 1.16107386 +1 128.2407423 +1 -179.8554142 +1 13 2 1
O 1.20083114 +1 160.2980503 +1 -172.3753357 +1 14 2 1