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Comparison of levels of theory for Ga-S


Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.
average calculated bond lengths (Å)
Methods with predefined basis sets
semi-empirical PM3 1.7278
1
PM6 2.0725
1
composite G2 2.0827
1
G3 2.0960
1
G3B3 2.1092
1
G4 2.0924
1
CBS-Q 2.0759
1

average calculated bond lengths (Å)
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.0179
1
2.2065
1
2.0996
1
2.1778
1
2.0827
1
2.0827
1
2.0668
1
2.0906
1
2.0906
1
2.0763
1
2.0902
1
2.0997
1
2.1012
1
2.0978
1
2.0906
1
2.1077
1
2.0996
1
2.0910
1
2.1076
1
2.0994
1
ROHF   2.1685
1
2.0572
1
2.1277
1
2.0501
1
2.0501
1
2.0383
1
2.0528
1
2.0528
1
  2.0497
1
2.0586
1
2.0593
1
2.0540
1
2.0491
1
2.0638
1
2.0550
1
2.0494
1
2.0636
1
2.0548
1
density functional BLYP 1.8856
1
2.1644
1
2.1324
1
2.1606
1
2.1153
1
2.1153
1
2.1016
1
2.1223
1
2.1223
1
2.1081
1
2.1142
1
2.1266
1
2.1338
1
2.1182
1
  2.1370
1
2.1198
1
  2.1368
1
2.1195
1
B1B95 1.9244
1
2.0809
1
2.0809
1
2.1172
1
2.0701
1
2.0701
1
2.0564
1
2.0735
1
2.0735
1
2.0613
1
2.0686
1
2.0779
1
2.0830
1
2.0728
1
  2.0857
1
2.0735
1
  2.0855
1
2.0733
1
B3LYP 1.9226
1
2.1561
1
2.1107
1
2.1452
1
2.0963
1
2.0963
1
2.0825
1
2.1016
1
2.1016
1
2.0888
1
2.0950
1
2.1066
1
2.1124
1
2.0996
1
2.0946
1
2.1157
1
2.1007
1
2.0948
1
2.1155
1
2.1006
1
B3LYPultrafine   2.1561
1
    2.0963
1
2.0963
1
2.0825
1
2.1016
1
  2.0888
1
2.0950
1
2.1066
1
2.1124
1
2.0996
1
  2.1157
1
2.1007
1
  2.1155
1
2.1006
1
B3PW91 1.9196
1
2.1407
1
2.0894
1
2.1221
1
2.0761
1
2.0761
1
2.0623
1
2.0782
1
2.0782
1
2.0677
1
2.0731
1
2.0837
1
2.0896
1
2.0779
1
  2.0919
1
2.0785
1
  2.0916
1
2.0784
1
mPW1PW91 1.9266
1
2.1387
1
2.0844
1
2.1180
1
2.0708
1
2.0708
1
2.0578
1
2.0733
1
2.0733
1
2.0624
1
2.0685
1
2.0786
1
2.0840
1
2.0733
1
  2.0867
1
2.0739
1
  2.0864
1
2.0738
1
M06-2X 1.9417
1
2.1314
1
2.0896
1
2.1265
1
2.0795
1
2.0795
1
2.0667
1
2.0864
1
2.0864
1
2.0749
1
2.0834
1
2.0941
1
2.0915
1
2.0901
1
  2.0966
1
2.0911
1
  2.0967
1
2.0909
1
PBEPBE 1.8641
1
2.1470
1
2.1054
1
2.1318
1
2.0882
1
2.0882
1
2.0748
1
2.0920
1
2.0920
1
2.0795
1
2.0852
1
2.0965
1
2.1028
1
2.0894
1
  2.1051
1
2.0903
1
  2.1049
1
2.0901
1
PBEPBEultrafine   2.1470
1
    2.0882
1
2.0882
1
2.0748
1
2.0920
1
  2.0795
1
2.0852
1
2.0965
1
2.1028
1
2.0894
1
  2.1051
1
2.0903
1
  2.1049
1
2.0901
1
PBE1PBE 1.9264
1
2.0851
1
2.0851
1
2.1182
1
2.0706
1
2.0706
1
2.0572
1
2.0733
1
2.0733
1
2.0620
1
2.0684
1
2.0784
1
2.0834
1
2.0730
1
  2.0861
1
2.0737
1
  2.0859
1
2.0736
1
HSEh1PBE 1.9279
1
2.1395
1
2.0857
1
2.1204
1
2.0736
1
2.0736
1
2.0599
1
2.0758
1
2.0758
1
2.0643
1
2.0706
1
2.0812
1
2.0863
1
2.0755
1
  2.0888
1
2.0762
1
  2.0886
1
2.0761
1
TPSSh 1.9122
1
2.1413
1
2.0883
1
2.1200
1
2.0741
1
2.0741
1
2.0605
1
2.0766
1
2.0766
1
2.0649
1
2.0709
1
2.0811
1
2.0877
1
2.0747
1
2.0695
1
2.0900
1
2.0752
1
2.0696
1
2.0896
1
2.0751
1
wB97X-D 1.9520
1
2.1365
1
2.0910
1
2.1297
1
2.0804
1
2.0804
1
2.0662
1
2.0838
1
2.0838
1
2.0736
1
2.0787
1
2.0907
1
2.0958
1
2.0843
1
2.0794
1
2.0993
1
2.0853
1
2.0795
1
2.0991
1
2.0852
1
B97D3 1.8709
1
2.1748
1
2.1227
1
2.1514
1
2.1038
1
2.1038
1
2.0893
1
2.1097
1
2.1097
1
2.0955
1
2.1015
1
2.1137
1
2.1201
1
2.1044
1
2.0996
1
2.1226
1
2.1052
1
2.0996
1
2.1223
1
2.1050
1
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.0522
1
2.1226
1
2.0500
1
2.1010
1
2.0559
1
2.0559
1
2.0470
1
2.0554
1
2.0554
1
2.0528
1
2.0594
1
2.0432
1
2.0573
1
2.0393
1
2.0307
1
2.0656
1
2.0390
1
2.0291
1
2.0655
1
2.0380
1
MP2=FULL 2.0512
1
2.1224
1
2.0487
1
2.0999
1
2.0480
1
2.0480
1
2.0385
1
2.0420
1
2.0420
1
2.0323
1
2.0417
1
2.0448
1
2.0558
1
2.0311
1
2.0201
1
2.0635
1
2.0303
1
2.0149
1
2.0629
1
2.0280
1
ROMP2 2.0504
1
2.0809
1
2.0809
1
2.1248
1
2.0833
1
2.0833
1
2.0718
1
2.0860
1
2.0860
1
2.0849
1
2.0956
1
2.0738
1
2.0899
1
2.0719
1
  2.1010
1
    2.1010
1
2.0713
1
B2PLYP 1.9986
1
2.1527
1
2.0894
1
2.1370
1
2.0847
1
2.0847
1
2.0724
1
2.0879
1
2.0879
1
2.0795
1
2.0875
1
2.0845
1
2.0941
1
2.0794
1
  2.0999
1
2.0803
1
  2.0998
1
2.0798
1
B2PLYP=FULL 1.9977
1
2.1525
1
2.0888
1
2.1353
1
2.0800
1
2.0800
1
2.0677
1
2.0802
1
2.0802
1
2.0694
1
2.0771
1
2.0849
1
2.0934
1
2.0751
1
  2.0990
1
2.0761
1
  2.0986
1
2.0750
1
B2PLYP=FULLultrafine 1.9977
1
2.1525
1
2.0888
1
2.1353
1
2.0800
1
2.0800
1
2.0677
1
2.0802
1
2.0802
1
2.0694
1
2.0771
1
2.0849
1
2.0934
1
2.0751
1
  2.0990
1
2.0761
1
  2.0986
1
2.0750
1
Configuration interaction CID   2.1675
1
2.0755
1
2.1427
1
2.0769
1
    2.0780
1
    2.0811
1
  2.0855
1
2.0642
1
        2.0939
1
2.0624
1
CISD   2.1780
1
2.0814
1
2.1547
1
2.0837
1
    2.0843
1
    2.0869
1
  2.0913
1
2.0668
1
        2.0995
1
2.0648
1
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.1871
1
2.0955
1
2.1646
1
2.0981
1
2.0981
1
2.0858
1
2.0988
1
2.0988
1
2.0935
1
2.1048
1
2.0873
1
2.1061
1
2.0798
1
  2.1161
1
2.0793
1
  2.1158
1
2.0782
1
QCISD(T)         2.0975
1
    2.0977
1
    2.1035
1
2.0860
1
2.1044
1
2.0780
1
  2.1141
1
2.0781
1
  2.1136
1
2.0771
1
QCISD(T)=FULL         2.0877
1
  2.0755
1
      2.0823
1
  2.1024
1
2.0677
1
2.0529
1
2.1114
1
2.0676
1
2.0482
1
2.1102
1
2.0647
1
Coupled Cluster CCD   2.1650
1
2.0781
1
2.1405
1
2.0807
1
2.0807
1
2.0695
1
2.0824
1
2.0824
1
2.0779
1
2.0879
1
2.0743
1
2.0893
1
2.0685
1
  2.1000
1
2.0686
1
  2.0998
1
2.0676
1
CCSD         2.0934
1
2.0934
1
2.0811
1
2.0942
1
2.0942
1
2.0902
1
2.1014
1
2.0838
1
2.1019
1
2.0775
1
2.0629
1
2.1127
1
2.0772
1
2.0610
1
2.1124
1
2.0761
1
CCSD=FULL         2.0844
1
        2.0631
1
2.0805
1
2.0863
1
2.1001
1
2.0675
1
2.0516
1
2.1101
1
2.0662
1
2.0455
1
2.1092
1
2.0634
1
CCSD(T)         2.0931
1
2.0931
1
2.0815
1
2.0933
1
2.0933
1
2.0893
1
2.1003
1
2.0819
1
2.1000
1
2.0752
1
2.0620
1
2.1105
1
2.0753
1
2.0604
1
2.1100
1
2.0744
1
CCSD(T)=FULL         2.0835
1
          2.0795
1
2.0845
1
2.0982
1
2.0652
1
2.0512
1
2.1078
1
2.0651
1
2.0460
1
2.1067
1
2.0623
1
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.1663
1
  2.1666
1
  2.2013
1
2.2404
1
    2.0930
1
ROHF                 2.0512
1
density functional BLYP                 2.1158
1
B1B95                 2.0701
1
B3LYP 2.1526
1
  2.1525
1
  2.1563
1
2.1707
1
    2.0969
1
B3LYPultrafine                 2.0969
1
B3PW91                 2.0753
1
mPW1PW91                 2.0707
1
M06-2X                 2.0877
1
PBEPBE                 2.0871
1
PBEPBEultrafine                 2.0871
1
PBE1PBE                 2.0704
1
HSEh1PBE                 2.0730
1
TPSSh                 2.0725
1
wB97X-D 2.1405
1
  2.1403
1
  2.1456
1
2.1569
1
    2.0820
1
B97D3                 2.1028
1
Moller Plesset perturbation MP2 2.0758
1
  2.0731
1
  2.1139
1
2.1489
1
    2.0400
1
MP2=FULL                 2.0400
1
ROMP2                 2.0744
1
B2PLYP                 2.0781
1
B2PLYP=FULL                 2.0779
1
B2PLYP=FULLultrafine                 2.0779
1
Configuration interaction CID                 2.0636
1
CISD                 2.0661
1
Quadratic configuration interaction QCISD                 2.0816
1
QCISD(T)                 2.0804
1
QCISD(T)=FULL                 2.0813
1
Coupled Cluster CCD                 2.0706
1
CCSD                 2.0793
1
CCSD=FULL                 2.0802
1
CCSD(T)                 2.0776
1
CCSD(T)=FULL                 2.0785
1
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.