PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ru2(c8h8)(co)6r
5105 Ru2(C8H8)(CO)6 (Geo)
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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.
PULAY SHIFT=80 PM7
Ru2(C8H8)(CO)6
<Ru-C> GR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.23477000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.46058168 +1 63.7938965 +1 0.0000000 +0 2 1 0
C 1.40071802 +1 122.1294067 +1 -70.9654437 +1 3 2 1
C 1.33933566 +1 142.2826047 +1 -113.6622857 +1 2 1 3
C 1.46875546 +1 126.6369106 +1 79.3329420 +1 5 2 1
C 1.45354313 +1 116.3809189 +1 -84.2541299 +1 6 5 2
C 1.41470478 +1 119.6198807 +1 70.7346149 +1 7 6 5
C 1.43252183 +1 125.6150522 +1 12.6067102 +1 8 7 6
H 1.15484594 +1 67.1326772 +1 133.6715684 +1 2 1 3
H 1.09142180 +1 116.9917635 +1 115.6464177 +1 3 2 1
H 1.10973403 +1 114.7219455 +1 168.0271062 +1 4 3 2
H 1.09736171 +1 120.4591711 +1 -96.0278858 +1 5 2 1
H 1.10250023 +1 112.2960422 +1 139.6369155 +1 6 5 2
H 1.09199830 +1 120.0380489 +1 -103.0284807 +1 7 6 5
H 1.10053785 +1 117.2360895 +1 -174.3046163 +1 8 7 6
H 1.11450656 +1 110.3057356 +1 156.7833696 +1 9 8 7
C 2.60165393 +1 90.6488031 +1 -161.6440850 +1 14 6 5
C 2.41720421 +1 110.7561025 +1 8.5012969 +1 18 14 6
C 2.56555170 +1 72.2119264 +1 52.3100279 +1 18 14 6
O 1.17676997 +1 131.2321277 +1 105.7711056 +1 20 18 14
O 1.17998557 +1 129.1341311 +1 -174.4996654 +1 19 18 14
O 1.15891533 +1 106.2345340 +1 -168.1384380 +1 18 14 6
Ru 1.55097590 +1 44.9779290 +1 -83.2687673 +1 20 18 14
C 1.97854713 +1 102.3156839 +1 -63.6593652 +1 1 2 3
C 1.97978069 +1 81.2389995 +1 124.0126084 +1 1 2 3
C 1.92876237 +1 161.7637367 +1 174.9273916 +1 1 2 3
O 1.15235595 +1 177.9661463 +1 -6.9602861 +1 25 1 2
O 1.15305510 +1 179.3282811 +1 66.8747257 +1 26 1 2
O 1.16070338 +1 177.9146642 +1 -21.3364260 +1 27 1 2