Accuracy
FeCp(CO)2(NO3) (CNOFEA)
3370 FeCp(CO)2(NO3) (CNOFEA)
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Geometry predicted using PM7
ΔHf: -89.2 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
FeCp(CO)2(NO3) (CNOFEA)
H=-89.2 HR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.79749889 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.14902492 +1 178.6487353 +1 0.0000000 +0 2 1 0
O 1.95870246 +1 85.4861223 +1 156.3436364 +1 1 2 3
C 2.17178620 +1 162.4073275 +1 -145.6808939 +1 1 2 4
O 2.15749692 +1 80.7162252 +1 -83.4521506 +1 4 1 2
N 1.23026989 +1 34.7376529 +1 -177.2463986 +1 6 4 1
O 2.94599643 +1 89.3582159 +1 -134.2000859 +1 1 2 5
C 1.14925905 +1 31.3934688 +1 1.7265703 +1 8 2 1
C 1.43981754 +1 75.9652199 +1 62.6108276 +1 5 1 2
C 1.41755461 +1 108.4820935 +1 -56.5244023 +1 10 5 1
C 1.46302517 +1 108.2316580 +1 -5.3224721 +1 11 10 5
C 1.42990634 +1 107.5574529 +1 1.6408371 +1 12 11 10
H 1.07450232 +1 130.1306924 +1 125.1552318 +1 5 1 10
H 1.08274677 +1 125.5523646 +1 178.2595127 +1 10 5 11
H 1.07735290 +1 126.1742522 +1 -172.6225155 +1 11 10 12
H 1.07608776 +1 124.8928217 +1 -170.2607133 +1 12 11 13
H 1.07725364 +1 126.6087034 +1 -170.5617085 +1 13 12 11
O 1.19998032 +1 128.4803318 +1 179.9930910 +1 7 6 4