Accuracy
ti_cclibrr
5957 Titanium C Cl Br I (Geo)
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REF: DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
PM7
Titanium C Cl Br I
<Ti-Cl> <Ti-C><> <Ti-Br><><> <Ti-I> GR=B88_LYP
Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.22600000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.07700000 +1 106.4787969 +1 0.0000000 +0 1 2 0
Br 2.37700000 +1 121.9982431 +1 -122.5585351 +1 1 2 3
I 2.60100000 +1 109.4804425 +1 112.0085369 +1 1 2 3
H 1.10528698 +1 109.4365376 +1 -178.4841502 +1 3 1 2
H 1.10405688 +1 111.2017727 +1 62.0333591 +1 3 1 2
H 1.10390139 +1 112.7300294 +1 -58.5148443 +1 3 1 2