PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zr_ficlcr
5968 Zirconium F I Cl C (Geo)
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REF: DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
PM7
Zirconium F I Cl C
<Zr-F> <Zr-I><> <Zr-Cl><><> <Zr-C> GR=B88_LYP
Zr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.95200000 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.77600000 +1 111.4717909 +1 0.0000000 +0 1 2 0
Cl 2.39100000 +1 115.2101090 +1 -122.0022707 +1 1 2 3
C 2.22200000 +1 110.5447941 +1 116.4113902 +1 1 2 3
H 1.07785381 +1 105.7603848 +1 -178.8153740 +1 5 1 2
H 1.07933837 +1 105.0335300 +1 61.6611561 +1 5 1 2
H 1.07762322 +1 106.6578039 +1 -58.1725113 +1 5 1 2