PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
re(co)5ir
7520 Re(CO)5I (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.
PM7
Re(CO)5I
<Re-C> <><> <><><> <Re-C(ax)><><> <><><> <Re-I><I-Re-C> GR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.00723100 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.98872244 +1 96.1481541 +1 0.0000000 +0 1 2 0
C 1.97082058 +1 98.7977510 +1 -143.4329571 +1 1 2 3
C 1.93939200 +1 82.7314057 +1 70.5895849 +1 1 2 4
C 1.97910040 +1 179.9433358 +1 7.2230267 +1 1 2 5
I 2.86306200 +1 86.4949920 +1 -60.4142312 +1 1 2 4
O 1.15677533 +1 140.9555648 +1 -155.2778616 +1 4 2 1
O 1.15005315 +1 127.7123397 +1 -177.6719739 +1 5 2 1
O 1.14551763 +1 140.3085277 +1 -175.3575533 +1 3 2 1
O 1.14851381 +1 135.8480444 +1 179.9737501 +1 2 3 1
O 1.14966287 +1 179.6051978 +1 -51.4103222 +1 6 1 4