PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tef2.pf3r
5763 TeF2.PF3 (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
TeF2.PF3
<Te-F> <><> <Te-P> GR=PW91D
F 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Te 2.08274800 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.85674302 +1 130.4725734 +1 0.0000000 +0 2 1 0
P 2.47952500 +1 42.2089123 +1 0.0965362 +1 2 1 3
F 1.56290220 +1 110.3148461 +1 179.8512527 +1 4 2 1
F 1.54609138 +1 122.5716434 +1 -111.8107335 +1 4 2 5
F 1.54616978 +1 122.4861950 +1 -136.3122104 +1 4 2 6