10
test_molecule_symmetry:
11
d2h d2h c2v d2h c2v cs c2v c2v c2v d2h
17
- - - - 3,0,0,0 - 3,0,0,1 - - -
37
h2 he lih beh2 bh nh3 ch2 h2o hf ne
39
N 0.000000000 0.252365857 0.000000000
40
H -0.486150513 -0.084121957 0.824716866
41
H -0.486150513 -0.084121957 -0.824716866
42
H 0.952301025 -0.084121957 0.000000000
49
STO-2G STO-3G STO-3G* STO-6G
50
3-21G 3-21G* 3-21++G 3-21++G*
52
6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
53
6-311G 6-311G* 6-311G** 6-311++G**
54
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
55
aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
56
cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
57
aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
79
basis set test series 1
103
N 0.000000000 0.252365857 0.000000000
104
H -0.486150513 -0.084121957 0.824716866
105
H -0.486150513 -0.084121957 -0.824716866
106
H 0.952301025 -0.084121957 0.000000000