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Comparison of levels of theory for Ga-Ga


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 1.7328
2
PM6 2.5159
2
composite G2 2.6572
2
G3 2.6920
2
G3B3 2.6836
2
G4 2.6649
2
CBS-Q 2.6440
2

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2.7888
2
2.7363
2
2.6856
2
2.6607
2
2.6559
2
2.6433
2
2.6560
2
2.7111
2
2.7022
2
2.6305
2
  2.6993
2
2.6907
2
2.6976
2
2.7024
2
2.7007
2
2.7012
2
2.7046
2
2.7008
2
ROHF   2.7804
1
2.7242
1
2.6866
1
2.7000
1
2.7000
1
2.7183
1
2.7674
1
2.7674
1
    2.7575
1
  2.7563
1
2.7659
1
2.7672
1
2.7645
1
2.7711
1
2.7672
1
density functional LSDA 1.9942
1
  2.5846
2
2.3932
2
2.5328
2
2.5256
2
2.4062
2
2.5996
2
2.5936
2
2.5118
2
  2.5949
2
  2.6082
2
2.5904
2
  2.6042
2
2.5895
2
 
BLYP 2.0242
1
2.6227
2
2.6952
2
2.6292
2
2.6681
2
2.6563
2
2.6707
2
2.7263
2
2.7187
2
2.6436
2
  2.7179
2
  2.7341
2
2.7155
2
    2.7153
2
 
B1B95 2.1608
2
  2.6399
2
2.5756
2
2.5865
2
2.5865
2
2.5920
2
2.6519
2
2.6455
2
2.5641
2
  2.6459
2
  2.6489
2
2.6468
2
  2.6467
2
2.7046
1
 
B3LYP 2.0421
1
2.6292
2
2.6662
2
2.6109
2
2.6321
2
2.6215
2
2.6359
2
2.6913
2
2.6837
2
2.6084
2
  2.6838
2
2.6782
2
2.6944
2
2.6820
2
2.6776
2
2.6915
2
2.6818
2
2.6767
2
B3LYPultrafine   2.6286
2
    2.6314
2
2.6208
2
2.6351
2
2.6913
2
      2.6830
2
  2.6945
2
2.6817
2
  2.6916
2
2.6814
2
 
B3PW91 2.0327
1
2.6237
2
2.6498
2
2.5847
2
2.6011
2
2.5920
2
2.6059
2
2.6618
2
2.6548
2
2.5767
2
  2.6553
2
  2.6620
2
2.6549
2
       
mPW1PW91 2.0371
1
2.6249
2
2.6436
2
2.5806
2
2.5932
2
2.5844
2
2.5980
2
2.6541
2
2.6472
2
2.5695
2
  2.6475
2
  2.6527
2
2.6476
2
  2.6510
2
2.6475
2
 
M06-2X 2.2086
2
2.6058
2
2.6403
2
2.6305
2
2.6296
2
2.6196
2
2.6313
2
2.6856
2
2.6789
2
2.6150
2
  2.6816
2
  2.6839
2
2.6847
2
  2.6835
2
2.6845
2
 
PBEPBE 1.9569
2
2.6059
2
2.6666
2
2.5886
2
2.6188
2
2.6090
2
2.6234
2
2.6807
2
2.6736
2
2.5924
2
  2.6729
2
2.6729
2
2.6835
2
2.6724
2
  2.6797
2
2.6722
2
 
PBEPBEultrafine   2.6053
2
    2.6181
2
2.6082
2
2.6225
2
2.6807
2
      2.6720
2
  2.6835
2
2.6719
2
  2.6796
2
2.6716
2
 
PBE1PBE 2.0359
2
  2.6442
2
2.5805
2
2.5930
2
2.5930
2
2.5976
2
2.6545
2
2.6475
2
2.5686
2
  2.6474
2
  2.6523
2
2.6480
2
  2.6504
2
2.6478
2
 
HSEh1PBE 2.1637
2
2.6202
2
2.6426
2
2.5810
2
2.5956
2
2.5866
2
2.6003
2
2.6566
2
2.6497
2
2.5714
2
  2.6494
2
  2.6557
2
2.6493
2
  2.6535
2
2.6491
2
 
TPSSh   2.6223
2
2.6497
2
2.5730
2
2.5914
2
2.5829
2
2.5967
2
2.6549
2
      2.6477
2
  2.6538
2
2.6473
2
  2.6518
2
2.6473
2
 
wB97X-D     2.5884
2
  2.5778
2
  2.5736
2
  2.5865
2
    2.5874
2
  2.5736
2
2.5865
2
    2.5869
2
 
B97D3   2.6842
2
    2.6636
2
  2.6653
2
  2.6910
2
  2.6845
2
      2.6896
2
    2.7001
2
 
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2.1178
1
2.7094
2
2.6375
2
2.6479
2
2.6495
2
2.6386
2
2.6504
2
2.6942
2
2.6866
2
2.6068
2
  2.6218
2
2.6266
2
2.6526
2
2.5782
2
2.5733
2
2.6526
2
2.5822
2
2.5640
2
MP2=FULL 2.1129
1
2.7052
2
2.6250
2
2.6318
2
2.6181
2
2.6049
2
2.6170
2
2.6443
2
2.6328
2
2.4692
2
  2.6187
2
  2.6409
2
2.5358
2
2.5298
2
2.6373
2
2.5394
2
2.5037
2
ROMP2 2.2819
1
  2.6667
1
2.6759
1
2.6915
1
2.6915
1
2.7083
1
2.7376
1
2.7376
1
2.6378
1
  2.6624
1
  2.6944
1
2.6241
1
  2.6975
1
   
MP3         2.6576
2
  2.6592
2
        2.6455
2
  2.6645
2
2.6030
2
       
MP3=FULL         2.6313
2
  2.6307
2
        2.6517
2
  2.6545
2
2.5760
2
       
MP4   2.7183
2
    2.6628
2
      2.6997
2
    2.6320
2
  2.6639
2
2.5855
2
  2.6647
2
2.5889
2
 
MP4=FULL   2.7140
2
    2.6309
2
      2.6443
2
        2.6509
2
2.5434
2
  2.6479
2
2.5472
2
 
B2PLYP 2.2373
2
2.6614
2
2.6489
2
2.6233
2
2.6321
2
2.6215
2
2.6349
2
2.6864
2
2.6789
2
2.6022
2
  2.6552
2
  2.6706
2
2.6408
2
  2.6690
2
2.6409
2
 
B2PLYP=FULL 2.2360
2
2.6590
2
2.6448
2
2.6160
2
2.6202
2
2.6088
2
2.6221
2
2.6689
2
2.6594
2
2.5529
2
  2.6542
2
  2.6662
2
2.6269
2
  2.6638
2
2.6278
2
 
Configuration interaction CID   2.7195
2
2.6490
2
2.6532
2
2.6590
2
    2.7029
2
                     
CISD   2.7208
2
2.6492
2
2.6552
2
2.6604
2
    2.7045
2
                     
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2.7240
2
2.6489
2
2.6588
2
2.6650
2
2.6534
2
2.6659
2
2.7094
2
2.7019
2
2.6150
2
  2.6450
2
  2.6692
2
2.6001
2
  2.6713
2
2.6040
2
 
QCISD(T)         2.6666
2
            2.6441
2
  2.6687
2
2.5972
2
  2.6699
2
2.6006
2
 
QCISD(T)=FULL         2.6363
2
  2.6349
2
            2.6562
2
2.5626
2
2.6427
1
2.6539
2
2.6098
1
2.6167
1
QCISD(TQ)         2.6677
2
  2.6683
2
            2.6713
2
2.6541
1
2.6607
1
2.7290
1
2.6544
1
 
QCISD(TQ)=FULL         2.6928
1
  2.7112
1
            2.7109
1
    2.7159
1
   
Coupled Cluster CCD   2.7218
2
2.6479
2
2.6560
2
2.6622
2
2.6513
2
2.6639
2
2.7064
2
2.6997
2
2.6127
2
  2.6460
2
  2.6693
2
2.6039
2
  2.6718
2
2.6078
2
 
CCSD         2.6649
2
        2.6148
2
  2.6469
2
  2.6700
2
2.6028
2
2.6595
1
2.6722
2
2.6066
2
2.5919
2
CCSD=FULL         2.6372
2
        2.4921
2
  2.6486
2
  2.6588
2
2.5702
2
2.6486
1
2.6590
2
2.5731
2
2.6217
1
CCSD(T)         2.6664
2
            2.6445
2
  2.6689
2
2.5980
2
2.6545
1
2.6702
2
2.6013
2
2.6408
1
CCSD(T)=FULL         2.6364
2
            2.6463
2
  2.6565
2
2.5634
2
2.6433
1
2.6551
2
2.5669
2
2.6172
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         2.6947
2
  2.6959
2
  2.6622
2
2.6838
2
density functional B3LYP         2.6872
2
  2.6890
2
  2.6331
2
2.6531
2
Moller Plesset perturbation MP2         2.6073
2
  2.6102
2
  2.6223
2
2.6530
2
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.