Accuracy
ti_psbrir
5956 Titanium PH2 SH 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 PH2 SH Br I
<Ti-P> <Ti-S><> <Ti-I><><> <Ti-Br> GR=B88_LYP
Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
P 2.46800000 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.31400000 +1 90.5859864 +1 0.0000000 +0 1 2 0
I 2.60500000 +1 100.0637229 +1 -114.4911549 +1 1 2 3
Br 2.37600000 +1 94.1623829 +1 141.3378020 +1 1 2 3
H 1.46936154 +1 128.6673120 +1 14.0820797 +1 2 1 3
H 1.47445876 +1 127.3985287 +1 -174.8599673 +1 2 1 3
H 1.35198047 +1 105.6716669 +1 -93.5269131 +1 3 1 2