return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for Ga-B


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 1.7135
1
PM6 1.8607
1
composite G3B3 2.0647
1
G4 2.0539
1
CBS-Q 2.0595
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.8766
1
2.0283
1
2.0303
1
2.0060
1
1.9985
1
1.9984
1
1.9887
1
2.0176
1
2.0176
1
2.0041
1
2.0252
1
2.0242
1
2.0229
1
2.0185
1
2.0261
1
2.0232
1
2.0187
1
ROHF   2.1357
1
2.1203
1
2.1000
1
2.0802
1
2.0802
1
2.0702
1
2.1083
1
2.1083
1
  2.1144
1
2.1140
1
2.1151
1
2.1120
1
2.1195
1
2.1162
1
2.1122
1
density functional LSDA 1.4206
1
2.0237
1
2.0237
1
1.9851
1
1.9913
1
1.9913
1
1.9760
1
1.9991
1
1.9991
1
1.9940
1
2.0022
1
2.0124
1
2.0005
1
  2.0127
1
1.9997
1
 
SVWN   1.9661
1
    1.9913
1
1.9913
1
1.9760
1
1.9991
1
1.9991
1
1.9940
1
  2.0124
1
2.0005
1
  2.0127
1
1.9997
1
 
BLYP 1.4311
1
2.0286
1
2.0849
1
2.0453
1
2.0468
1
2.0468
1
2.0315
1
2.0654
1
2.0654
1
2.0564
1
2.0691
1
2.0778
1
2.0660
1
  2.0788
1
2.0659
1
 
B1B95 1.4251
1
2.0609
1
2.0609
1
2.0254
1
2.0231
1
2.0231
1
  2.0379
1
2.0379
1
2.0287
1
2.0416
1
2.0459
1
2.0411
1
  2.0475
1
2.0412
1
 
B3LYP 1.4227
1
2.0370
1
2.0743
1
2.0410
1
2.0388
1
2.0388
1
2.0241
1
2.0560
1
2.0560
1
2.0470
1
2.0596
1
2.0666
1
2.0577
1
2.0536
1
2.0679
1
2.0576
1
2.0534
1
B3LYPultrafine   2.0357
1
    2.0381
1
2.0381
1
2.0234
1
2.0553
1
    2.0589
1
2.0661
1
2.0570
1
  2.0674
1
2.0569
1
 
B3PW91 1.4263
1
2.0272
1
2.0597
1
2.0221
1
2.0233
1
2.0233
1
2.0077
1
2.0368
1
2.0368
1
2.0302
1
2.0403
1
2.0463
1
2.0394
1
  2.0478
1
2.0392
1
 
mPW1PW91 1.4259
1
2.0250
1
2.0549
1
2.0167
1
2.0185
1
2.0185
1
2.0035
1
2.0320
1
2.0320
1
2.0251
1
2.0354
1
2.0409
1
2.0349
1
  2.0428
1
2.0349
1
 
M06-2X 1.4165
1
2.0355
1
2.0695
1
2.0255
1
2.0235
1
2.0235
1
2.0083
1
2.0417
1
2.0417
1
2.0340
1
2.0533
1
2.0470
1
2.0548
1
  2.0504
1
2.0550
1
 
PBEPBE   2.0193
1
2.0656
1
2.0238
1
2.0258
1
2.0258
1
2.0106
1
2.0397
1
2.0397
1
2.0323
1
2.0435
1
2.0495
1
2.0415
1
  2.0506
1
2.0415
1
 
PBEPBEultrafine   2.0180
1
    2.0250
1
2.0250
1
2.0101
1
2.0387
1
    2.0427
1
2.0486
1
2.0406
1
  2.0497
1
2.0405
1
 
PBE1PBE 1.4257
1
2.0558
1
2.0558
1
2.0172
1
2.0185
1
2.0185
1
2.0036
1
2.0318
1
2.0318
1
2.0245
1
2.0355
1
2.0405
1
2.0352
1
  2.0423
1
2.0353
1
 
HSEh1PBE 1.4245
1
2.0242
1
2.0557
1
2.0190
1
2.0202
1
2.0202
1
2.0054
1
2.0337
1
2.0337
1
2.0264
1
2.0376
1
2.0427
1
2.0369
1
  2.0443
1
2.0369
1
 
TPSSh 1.4309
1
2.0270
1
2.0623
1
2.0204
1
2.0230
1
2.0230
1
2.0072
1
2.0366
1
2.0366
1
2.0284
1
2.0388
1
2.0456
1
2.0376
1
2.0341
1
2.0469
1
2.0376
1
2.0340
1
wB97X-D 1.6595
1
2.0221
1
2.0580
1
2.0226
1
2.0266
1
2.0266
1
2.0123
1
2.0399
1
2.0399
1
2.0343
1
2.0430
1
2.0507
1
2.0438
1
2.0405
1
2.0528
1
2.0441
1
2.0405
1
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.9264
1
2.0529
1
2.0470
1
2.0355
1
2.0256
1
2.0256
1
2.0142
1
2.0428
1
2.0428
1
2.0329
1
2.0141
1
2.0409
1
2.0100
1
1.9980
1
2.0445
1
2.0059
1
1.9920
1
MP2=FULL 1.9256
1
2.0513
1
2.0447
1
2.0294
1
2.0099
1
2.0099
1
1.9977
1
2.0136
1
2.0136
1
1.9978
1
2.0141
1
2.0381
1
1.9931
1
1.9744
1
2.0400
1
1.9865
1
1.9605
1
ROMP2 1.4324
1
2.0620
1
2.0620
1
2.0703
1
2.0422
1
2.0422
1
2.0308
1
2.0617
1
2.0613
1
2.0492
1
2.0314
1
2.0558
1
2.0225
1
  2.0602
1
   
MP3         2.0395
1
          2.0379
1
           
MP3=FULL   2.0697
1
2.0609
1
2.0454
1
2.0260
1
2.0260
1
2.0131
1
2.0438
1
2.0438
1
2.0160
1
2.0423
1
2.0595
1
2.0155
1
  2.0637
1
2.0103
1
 
MP4   2.0848
1
    2.0510
1
      2.0718
1
  2.0402
1
2.0726
1
2.0318
1
  2.0798
1
2.0295
1
 
MP4=FULL   2.0828
1
    2.0352
1
      2.0392
1
    2.0688
1
2.0123
1
  2.0741
1
2.0070
1
 
B2PLYP   2.0655
1
2.0774
1
2.0598
1
2.0524
1
2.0524
1
2.0382
1
2.0718
1
2.0718
1
2.0612
1
2.0615
1
2.0747
1
2.0599
1
  2.0772
1
2.0585
1
 
B2PLYP=FULL   2.0647
1
2.0765
1
2.0558
1
2.0454
1
2.0454
1
2.0310
1
2.0596
1
2.0596
1
2.0478
1
2.0615
1
2.0736
1
2.0531
1
  2.0755
1
2.0507
1
 
B2PLYP=FULLultrafine   2.0642
1
2.0762
1
2.0553
1
2.0450
1
2.0450
1
2.0306
1
2.0592
1
2.0592
1
2.0473
1
2.0611
1
2.0734
1
2.0526
1
  2.0753
1
2.0503
1
 
Configuration interaction CID   2.0693
1
2.0615
1
2.0466
1
2.0365
1
    2.0570
1
                 
CISD   2.0799
1
2.0681
1
2.0595
1
2.0455
1
    2.0675
1
                 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2.0898
1
2.0815
1
2.0708
1
2.0539
1
2.0539
1
2.0407
1
2.0774
1
2.0774
1
2.0592
1
2.0517
1
2.0767
1
2.0395
1
  2.0803
1
2.0349
1
 
QCISD(T)         2.0575
1
    2.0805
1
    2.0543
1
2.0797
1
2.0422
1
  2.0839
1
2.0389
1
 
QCISD(T)=FULL         2.0395
1
  2.0256
1
        2.0757
1
2.0232
1
2.0068
1
2.0790
1
2.0185
1
1.9957
1
QCISD(TQ)         2.0600
1
  2.0452
1
        2.0833
1
2.0465
1
2.0334
1
2.0875
1
2.0437
1
 
QCISD(TQ)=FULL         2.0416
1
  2.0268
1
        2.0797
1
2.0281
1
  2.0823
1
   
Coupled Cluster CCD   2.0731
1
2.0663
1
2.0501
1
2.0417
1
2.0417
1
2.0298
1
2.0633
1
2.0633
1
2.0482
1
2.0396
1
2.0663
1
2.0307
1
  2.0719
1
2.0271
1
 
CCSD         2.0548
1
        2.0607
1
2.0538
1
2.0782
1
2.0424
1
  2.0822
1
2.0380
1
2.0223
1
CCSD=FULL         2.0383
1
        2.0247
1
2.0553
1
2.0752
1
2.0243
1
2.0056
1
2.0774
1
2.0175
1
1.9928
1
CCSD(T)         2.0589
1
2.0589
1
  2.0809
1
    2.0546
1
2.0799
1
2.0432
1
  2.0844
1
2.0405
1
2.0259
1
CCSD(T)=FULL         2.0410
1
          2.0562
1
2.0761
1
2.0244
1
2.0073
1
2.0798
1
2.0203
1
1.9968
1
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.0490
1
  2.0383
1
  2.0519
1
2.0766
1
density functional B3LYP 2.0892
1
  2.0845
1
  2.0955
1
2.1176
1
wB97X-D 2.0727
1
  2.0663
1
  2.0799
1
2.1102
1
Moller Plesset perturbation MP2 2.0456
1
  2.0338
1
  2.0839
1
2.1158
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.