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Comparison of levels of theory for Al-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 2.3308
2
PM6 1.7664
2
composite G2 2.7664
2
G3 2.7759
2
G3B3 2.8796
2
G4 2.8657
2
CBS-Q 2.7520
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 2.6722
2
2.8370
2
2.7142
2
2.9118
2
2.8604
2
2.7053
2
2.6916
2
2.7468
2
2.7468
2
2.6971
2
  2.7545
2
2.7826
2
2.7655
2
2.7500
2
2.7406
2
2.7563
2
2.7464
2
2.7382
2
ROHF   2.5854
1
2.5106
1
2.7466
1
2.4762
1
2.4762
1
2.4742
1
2.5320
1
2.5320
1
    2.5362
1
  2.5426
1
2.5417
1
2.5381
1
2.5506
1
2.5440
1
2.5383
1
density functional LSDA 1.8935
1
  2.6668
2
2.5290
2
2.3818
2
2.3820
2
2.3788
2
2.5661
2
2.5661
2
2.5254
2
  2.7393
2
  2.5806
2
2.6332
2
  2.5800
2
2.5972
2
 
BLYP   2.7822
1
2.7457
1
2.7502
1
2.7627
1
2.7627
1
2.7529
1
2.7916
1
2.7916
1
2.7368
1
  2.7863
1
  2.8009
1
2.7838
1
  2.7997
1
2.7825
1
 
B1B95 2.6572
2
  2.7147
2
2.8659
2
2.7066
2
2.7066
2
2.6935
2
2.7410
2
2.7410
2
2.6934
2
  2.7462
2
  2.7522
2
2.7381
2
  2.7426
2
2.7345
2
 
B3LYP 2.6680
2
2.9600
2
2.8599
2
2.9066
2
2.8870
2
2.8870
2
2.8711
2
2.9101
2
2.9101
2
2.8564
2
  2.9098
2
2.8706
2
2.9206
2
2.8993
2
2.8964
2
2.9099
2
2.8952
2
2.8930
2
B3LYPultrafine   2.9606
2
    2.8863
2
2.8863
2
2.8703
2
2.9100
2
      2.9094
2
  2.9205
2
2.8987
2
  2.9096
2
2.8948
2
 
B3PW91 2.6496
2
2.7991
2
2.7212
2
2.8783
2
2.7181
2
2.7181
2
2.7058
2
2.7495
2
2.7495
2
2.7043
2
  2.7528
2
  2.7628
2
2.7443
2
  2.7546
2
2.7410
2
 
mPW1PW91 2.6603
2
2.7960
2
2.7147
2
2.8699
2
2.7105
2
2.7105
2
2.6979
2
2.7420
2
2.7420
2
2.6965
2
  2.7447
2
  2.7544
2
2.7370
2
  2.7457
2
2.7337
2
 
M06-2X 2.5505
2
2.7895
2
2.7140
2
2.8756
2
2.7194
2
2.7194
2
2.7049
2
2.7507
2
2.7507
2
2.7080
2
  2.7686
2
  2.7668
2
2.7563
2
  2.7561
2
2.7528
2
 
PBEPBE 2.1153
2
2.6350
2
2.4843
2
2.6763
2
2.5866
2
2.5869
2
2.7403
2
2.6945
2
2.6771
2
2.5865
2
  2.6227
2
2.7805
2
2.5807
2
2.7493
2
  2.6508
2
2.7120
2
 
PBEPBEultrafine   2.4422
1
    2.7110
1
2.7110
1
2.7028
1
2.4670
1
      2.4687
1
  2.4795
1
2.7428
1
  2.4803
1
2.7420
1
 
PBE1PBE 2.6467
2
  2.7163
2
2.8727
2
2.7115
2
2.7115
2
2.6989
2
2.7433
2
2.7433
2
2.6973
2
  2.7462
2
  2.7554
2
2.7386
2
  2.7462
2
2.7352
2
 
HSEh1PBE 2.2907
2
2.7990
2
2.7174
2
2.8788
2
2.7162
2
2.7162
2
2.7037
2
2.7481
2
2.7481
2
2.7024
2
  2.7507
2
  2.7608
2
2.7425
2
  2.7517
2
2.7391
2
 
TPSSh 2.6667
2
2.8062
2
2.7234
2
2.8771
2
2.7148
2
2.7148
2
2.7026
2
2.7482
2
2.7482
2
2.7007
2
  2.7500
2
  2.7602
2
2.7415
2
2.7393
2
2.7519
2
2.7383
2
2.7371
2
wB97X-D 2.1960
2
2.4866
2
2.4777
2
2.4722
2
2.4379
2
2.4379
2
2.4353
2
2.4894
2
2.4894
2
2.4552
2
  2.4900
2
  2.5047
2
2.4953
2
2.4907
2
2.5082
2
2.4960
2
2.4905
2
B97D3                     2.6750
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 2.6759
2
2.9725
2
2.7439
2
2.9372
2
2.7860
2
2.7860
2
2.7724
2
2.8015
2
2.8015
2
2.7492
2
  2.7694
2
2.7434
2
2.7964
2
2.7446
2
2.7387
2
2.7887
2
2.7417
2
2.7287
2
MP2=FULL 2.6739
2
2.9728
2
2.7355
2
2.9334
2
2.7669
2
2.7669
2
2.7539
2
2.7778
2
2.7778
2
2.6679
2
  2.7689
2
  2.7873
2
2.9298
2
2.7118
2
2.7794
2
2.7058
2
2.6796
2
ROMP2     2.4461
1
2.7346
1
2.4324
1
2.4318
1
2.4301
1
2.4708
1
2.4708
1
2.4417
1
  2.4469
1
  2.4807
1
2.4312
1
  2.4853
1
   
MP3         2.8094
2
  2.7965
2
        2.7941
2
  2.8176
2
2.7664
2
       
MP3=FULL   3.0005
2
2.7525
2
2.9631
2
2.7958
2
2.7958
2
2.7833
2
2.8075
2
2.8075
2
2.6972
2
  2.7983
2
  2.8103
2
2.7489
2
  2.8037
2
2.7392
2
 
MP4   3.0115
2
    2.8137
2
      2.8179
2
    2.7895
2
  2.8207
2
2.9615
1
  2.8143
2
2.7576
2
 
MP4=FULL   3.0116
2
    2.7959
2
      2.7953
2
        2.8117
2
2.9357
1
  2.8046
2
2.7222
2
 
B2PLYP 2.5620
2
2.9729
2
2.8302
2
2.9103
2
2.8651
2
2.8651
2
2.8498
2
2.8856
2
2.8856
2
2.8332
2
  2.8716
2
  2.8925
2
2.8614
2
  2.8831
2
2.8575
2
 
B2PLYP=FULL 2.5607
2
2.9723
2
2.8268
2
2.9081
2
2.8562
2
2.8562
2
2.8410
2
2.8743
2
2.8743
2
2.8026
2
  2.8703
2
  2.8887
2
2.8528
2
  2.8794
2
2.8455
2
 
B2PLYP=FULLultrafine 2.5600
2
2.9728
2
2.8266
2
2.9079
2
2.8557
2
2.8557
2
2.8406
2
2.8738
2
2.8738
2
2.8024
2
  2.8699
2
  2.8883
2
2.8523
2
  2.8790
2
2.8453
2
 
Configuration interaction CID   2.9954
2
2.7501
2
2.9628
2
2.7962
2
    2.8058
2
                     
CISD   2.9516
2
2.7310
2
2.9660
2
2.7642
2
    2.7851
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   2.9385
2
2.7103
2
2.9875
2
2.7496
2
2.7496
2
2.7355
2
2.7680
2
2.7680
2
2.7120
2
  2.7430
2
  2.7811
2
2.7154
2
  2.7733
2
2.7124
2
 
QCISD(T)         2.7432
2
    2.7600
2
      2.7346
2
  2.7746
2
2.7071
2
  2.7675
2
2.7043
2
 
QCISD(T)=FULL         2.7208
2
  2.7070
2
            2.7643
2
2.6830
2
2.6676
2
2.7568
2
2.6712
2
2.6397
2
QCISD(TQ)         2.7394
2
  2.7251
2
            2.7732
2
2.4547
1
2.4486
1
2.7668
2
2.7049
2
2.4416
1
QCISD(TQ)=FULL         2.7182
2
  2.7044
2
            2.7637
2
2.6853
2
  2.7562
2
2.9217
1
 
Coupled Cluster CCD   3.0124
2
2.7521
2
2.9805
2
2.8043
2
2.8043
2
2.7911
2
2.8089
2
2.8089
2
2.7513
2
  2.7879
2
  2.8151
2
2.7554
2
  2.8072
2
2.7532
2
 
CCSD         2.7441
2
        2.7078
2
  2.7393
2
  2.7771
2
2.7130
2
2.9365
1
2.7695
2
2.7100
2
2.6923
2
CCSD=FULL         2.7241
2
        2.6320
2
  2.7406
2
  2.7677
2
2.6900
2
2.6732
2
2.7597
2
2.6784
2
2.6458
2
CCSD(T)         2.7424
2
2.7424
2
  2.7596
2
      2.7350
2
  2.7742
2
2.7082
2
2.9401
1
2.7674
2
2.7057
2
2.6880
2
CCSD(T)=FULL         2.7201
2
            2.7355
2
  2.7641
2
2.6839
2
2.6685
2
2.7567
2
2.6721
2
2.6405
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

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         2.7887
2
  2.7825
2
  3.1673
1
2.9148
2
density functional B3LYP         2.9537
2
  2.9525
2
  2.8979
2
2.8951
2
wB97X-D         2.5345
2
  2.5299
2
  2.5894
2
2.5901
2
Moller Plesset perturbation MP2         2.8518
2
  2.8537
2
  3.2251
1
2.9178
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.