PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pt2(cp)2(co)2r
7788 Pt2(Cp)2(CO)2 (Geo)
(Previous)
(Back)
(Next)
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 PM7
Pt2(Cp)2(CO)2
<Pt-Pt> <Pt-C(C=O)> <> <Pt-C(Cp)> GR=PW91D
Pt 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Pt 2.71718800 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.02697900 +1 52.3036919 +1 0.0000000 +0 1 2 0
C 2.58641100 +1 129.9463231 +1 -72.5147192 +1 1 2 3
C 1.38691406 +1 59.0558537 +1 169.0780573 +1 4 1 2
C 2.03192815 +1 45.0023468 +1 -132.8567643 +1 2 1 3
C 1.50761602 +1 105.2645738 +1 63.3464872 +1 5 4 1
C 1.48213425 +1 104.7653887 +1 19.2311382 +1 7 5 4
C 1.46507083 +1 92.6393279 +1 110.9688111 +1 4 1 5
O 1.17558542 +1 130.0408975 +1 -177.2424715 +1 6 2 1
H 1.07329222 +1 121.1246450 +1 131.5163473 +1 4 1 9
H 1.06948445 +1 123.4180142 +1 169.3921841 +1 8 7 5
H 1.06904487 +1 129.4654910 +1 176.1989565 +1 5 4 7
H 1.07332490 +1 122.7560063 +1 144.0627879 +1 7 5 8
C 2.06706258 +1 154.8554812 +1 -26.1317488 +1 2 1 6
C 1.51339023 +1 112.6218761 +1 -140.1039128 +1 15 2 6
C 1.35066622 +1 109.1963331 +1 123.7246427 +1 16 15 2
C 1.47650431 +1 109.2560891 +1 -2.1357839 +1 17 16 15
C 1.35061835 +1 109.3031797 +1 -0.0916397 +1 18 17 16
H 1.10428713 +1 103.2822740 +1 -122.5262604 +1 15 2 16
H 1.07282728 +1 122.3993617 +1 -179.2808608 +1 18 17 19
H 1.07057813 +1 121.8814023 +1 179.8678132 +1 16 15 17
H 1.07262215 +1 128.3504497 +1 -179.2022258 +1 17 16 18
H 1.07177272 +1 128.7996536 +1 -178.5627063 +1 19 18 17
H 1.07018826 +1 123.3180088 +1 130.9695727 +1 9 4 1
O 1.15747091 +1 146.6070393 +1 -176.3390113 +1 3 1 2