Accuracy
(cp)2cr2(no)4
3221 (Cp)2Cr2(NO)4
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Geometry predicted using PM7
ΔHf: -29.0 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.
UHF PULAY PM7
(Cp)2Cr2(NO)4
H=-29.0 HR=PW91D
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.31188920 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.71071110 +1 93.1906428 +1 0.0000000 +0 1 2 0
O 1.20721029 +1 93.6262174 +1 82.9277139 +1 2 1 3
Cr 1.79809866 +1 94.9007238 +1 -178.8626781 +1 2 1 4
N 1.71093269 +1 95.3499961 +1 -91.9978782 +1 5 2 1
C 2.36577962 +1 95.3874151 +1 -117.0624285 +1 1 2 3
C 1.41163965 +1 70.9642668 +1 148.6890268 +1 7 1 2
N 1.79751788 +1 85.0169157 +1 -147.8286194 +1 1 2 7
C 1.45132254 +1 108.0422434 +1 59.9985612 +1 8 7 1
C 1.44752142 +1 107.0860669 +1 5.8423333 +1 10 8 7
C 1.45288746 +1 72.7294595 +1 116.9924799 +1 7 1 8
O 1.19298413 +1 176.2852224 +1 -114.9262518 +1 6 5 2
O 1.20750835 +1 171.6215926 +1 175.8549220 +1 9 1 2
H 1.07907329 +1 128.9332604 +1 120.6700920 +1 7 1 12
O 1.19285565 +1 176.5692944 +1 -115.7821208 +1 3 1 2
H 1.07986314 +1 125.0581516 +1 170.0489210 +1 11 10 8
H 1.07971974 +1 126.7970198 +1 174.9000405 +1 8 7 10
H 1.07867771 +1 125.1983793 +1 163.7634698 +1 10 8 11
C 2.36802108 +1 147.4198251 +1 -174.9628684 +1 5 2 6
C 1.45242279 +1 72.6663810 +1 5.7046648 +1 20 5 2
C 1.41254337 +1 108.0121300 +1 62.4920768 +1 21 20 5
C 1.44719390 +1 108.2492258 +1 -3.7102726 +1 22 21 20
C 1.41162810 +1 70.8952970 +1 117.1030066 +1 20 5 21
H 1.07905604 +1 128.9421913 +1 122.2647868 +1 20 5 24
H 1.07876665 +1 125.5253839 +1 169.6352500 +1 23 22 21
H 1.07766555 +1 124.6371044 +1 171.6258803 +1 21 20 22
H 1.08001103 +1 126.5263644 +1 175.7533248 +1 22 21 23
H 1.07956849 +1 126.8051465 +1 125.1700596 +1 24 20 5
H 1.07779627 +1 124.6081068 +1 125.8912254 +1 12 7 1