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6Â¥: Originally posted by tomhy at 2011-12-28 21:59:45
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# opt=qst2 hf/6-31g(d) nosymm geom=connectivity

Silane QST2: SiH2 + H2

0 1
Si                 0.00000000    0.00000000    0.00000000
H                  0.00000000    0.00000000    1.47999990
H                  1.39074370    0.00000000   -0.50619096
H                  0.28448842    1.96961523    0.19920090
H                 -0.34062250    1.95629512   -0.23850640

1 2 1.0 3 1.0
2
3
4
5

Silane QST2: SiH4

0 1
Si                 0.00000000    0.00000000    0.00000000
H                  0.00000000    0.00000000    1.47999990
H                  1.39074370    0.00000000   -0.50619096
H                 -0.69883504    1.20937441   -0.48932927
H                 -0.70105983   -1.20745387   -0.49088722

1 2 1.0 3 1.0 4 1.0 5 1.0
2
3
4
5
12Â¥2019-02-21 19:54:59
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12Â¥: Originally posted by СÄôÏëÈ¥USTC at 2019-02-21 19:54:59
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