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Comparison of levels of theory for Ga-H


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 1.6430
13
PM6 1.5927
13
composite G2 1.6389
13
G3 1.6485
13
G3B3 1.6473
13
G4 1.6369
13
CBS-Q 1.6383
13

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 1.4147
13
1.6513
13
1.6635
13
1.6391
13
1.6387
13
1.6354
13
1.6358
13
1.6447
13
1.6408
13
1.6319
13
1.6442
13
1.6440
13
1.6451
13
1.6429
13
1.6440
13
1.6445
13
1.6429
13
ROHF   1.5812
1
1.6026
1
1.5737
1
1.5721
1
1.5752
1
1.5725
1
1.5753
1
1.5725
1
  1.5760
1
1.5760
1
1.5770
1
1.5743
1
1.5769
1
1.5761
1
1.5744
1
density functional LSDA 1.4231
13
1.6522
13
1.6522
13
1.6261
13
1.6245
13
1.6239
13
1.6243
13
1.6302
13
1.6255
13
1.6159
13
1.6291
13
1.6360
13
1.6255
13
  1.6329
13
1.6237
13
 
SVWN   1.6194
13
    1.6245
13
1.6239
13
1.6243
13
1.6302
13
1.6255
13
1.6159
13
  1.6360
13
1.6255
13
  1.6329
13
1.6237
13
 
BLYP 1.4242
13
1.6427
13
1.6792
13
1.6506
13
1.6503
13
1.6464
13
1.6471
13
1.6567
13
1.6520
13
1.6425
13
1.6558
13
1.6637
13
1.6522
13
  1.7418
1
1.6709
9
 
B1B95 1.4186
13
1.6574
13
1.6574
13
1.6316
13
1.6293
13
1.6293
13
1.6282
13
1.6362
13
1.6322
13
1.6222
13
1.6352
13
1.6398
13
1.6339
13
  1.6345
12
1.6059
5
 
B3LYP 1.4100
13
1.6369
13
1.6654
13
1.6395
13
1.6377
13
1.6353
13
1.6358
13
1.6439
13
1.6396
13
1.6304
13
1.6432
13
1.6491
13
1.6407
13
1.6373
13
1.6464
13
1.6395
13
1.6369
13
B3LYPultrafine   1.6532
9
    1.6377
13
1.6498
9
1.6504
9
1.6628
9
    1.6620
9
1.6490
13
1.6406
13
  1.6462
13
1.6394
13
 
B3PW91 1.4214
13
1.6380
13
1.6629
13
1.6340
13
1.6322
13
1.6304
13
1.6308
13
1.6386
13
1.6343
13
1.6242
13
1.6379
13
1.6423
13
1.6363
13
  1.6722
1
1.6596
1
 
mPW1PW91 1.4194
13
1.6373
13
1.6606
13
1.6317
13
1.6296
13
1.6280
13
1.6285
13
1.6363
13
1.6321
13
1.6219
13
1.6356
13
1.6394
13
1.6342
13
  1.6374
13
1.6331
13
 
M06-2X 1.3934
13
1.6315
13
1.6548
13
1.6455
13
1.6430
13
1.6401
13
1.6406
13
1.6512
13
1.6471
13
1.6376
13
1.6499
13
1.6519
13
1.6498
13
  1.6511
13
1.6493
13
 
PBEPBE 1.4398
13
1.6448
13
1.6766
13
1.6445
13
1.6438
13
1.6406
13
1.6411
13
1.6507
13
1.6455
13
1.6347
13
1.6497
13
1.6556
13
1.6470
13
  1.6526
13
1.6456
13
 
PBEPBEultrafine   1.6604
9
    1.6436
13
1.6541
9
1.6547
9
1.6691
9
    1.6679
9
1.6556
13
1.6469
13
  1.6526
13
1.6454
13
 
PBE1PBE 1.4210
13
1.6634
13
1.6634
13
1.6339
13
1.6317
13
1.6317
13
1.6305
13
1.6385
13
1.6341
13
1.6238
13
1.6378
13
1.6415
13
1.6365
13
  1.6395
13
1.6353
13
 
HSEh1PBE 1.4199
13
1.6376
13
1.6622
13
1.6338
13
1.6322
13
1.6302
13
1.6306
13
1.6384
13
1.6340
13
1.6241
13
1.6377
13
1.6419
13
1.6360
13
  1.6398
13
1.6349
13
 
TPSSh 1.4913
1
1.6330
12
1.6576
12
1.6256
12
1.6251
12
1.6240
12
1.6245
12
1.6333
12
1.6648
1
1.5964
5
1.6534
9
1.6366
12
1.6310
12
1.6583
1
1.6347
12
1.6297
12
1.6575
1
wB97X-D 1.4958
1
1.6152
1
1.6549
13
1.6416
1
1.6316
13
1.6539
1
1.6308
13
1.6726
1
1.6317
13
1.6396
1
1.6356
13
1.6326
13
1.6338
13
1.6641
1
1.6772
1
1.6328
13
1.6633
1
B97D3   1.6484
12
    1.6382
12
      1.6406
12
            1.6394
12
 
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 1.4265
13
1.6576
13
1.6629
13
1.6496
13
1.6481
13
1.6349
13
1.6354
13
1.6507
13
1.6394
13
1.6304
13
1.6161
13
1.6316
13
1.6097
13
1.5966
13
1.6289
13
1.6056
13
1.5926
13
MP2=FULL 1.4275
13
1.6565
13
1.6614
13
1.6448
13
1.6420
13
1.6224
13
1.6229
13
1.6345
13
1.6141
13
1.6065
13
1.6148
13
1.6294
13
1.6004
13
1.5704
13
1.6232
13
1.5911
13
1.5559
13
ROMP2 1.6039
1
1.6817
1
1.6817
1
1.6209
1
1.6227
1
1.6090
1
1.6091
1
1.6353
1
1.6141
1
1.6010
1
1.5958
1
1.6124
1
1.5978
1
  1.6116
1
   
MP3         1.6546
13
  1.6381
13
      1.6424
9
1.6532
9
1.6344
9
       
MP3=FULL   1.6678
1
1.6965
1
1.6543
1
1.6666
9
1.6167
1
1.6411
9
1.6636
1
1.6144
1
1.6025
1
1.6447
9
1.6514
9
1.6268
9
  1.6182
1
1.5936
1
 
MP4   1.6689
13
    1.6587
13
      1.6450
13
  1.6206
13
1.6357
13
1.6150
13
  1.6340
13
1.6108
13
 
MP4=FULL   1.6677
13
    1.6524
13
      1.6181
13
    1.6334
13
1.6049
13
  1.6278
13
1.5958
13
 
B2PLYP 1.4679
9
1.6606
9
1.6817
9
1.6572
9
1.6570
9
1.6489
9
1.6495
9
1.6637
9
1.6569
9
1.6455
9
1.6508
9
1.6596
9
1.6467
9
  1.6566
9
1.6442
9
 
B2PLYP=FULL 1.4684
9
1.6601
9
1.6811
9
1.6550
9
1.6546
9
1.6443
9
1.6449
9
1.6579
9
1.6479
9
1.6357
9
1.6506
9
1.6588
9
1.6421
9
  1.6544
9
1.6387
9
 
B2PLYP=FULLultrafine 1.5286
1
1.6642
1
1.7231
1
1.6561
1
1.6632
1
1.6503
1
1.6504
1
1.6751
1
1.6555
1
1.6362
1
1.6595
1
1.6719
1
1.6493
1
  1.6678
1
1.6447
1
 
Configuration interaction CID   1.6684
13
1.6714
13
1.6594
13
1.6564
13
    1.6592
13
                 
CISD   1.6704
13
1.6728
13
1.6613
13
1.6582
13
    1.6611
13
                 
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   1.6737
13
1.6769
13
1.6644
13
1.6622
13
1.6427
13
1.6433
13
1.6652
13
1.6472
13
1.6364
13
1.6264
13
1.6393
13
1.6204
13
  1.6378
13
1.6167
13
 
QCISD(T)         1.6632
13
    1.6966
1
    1.6270
13
1.6398
13
1.6207
13
  1.6381
13
1.6168
13
 
QCISD(T)=FULL         1.6755
9
  1.6467
9
        1.6563
9
1.6267
9
1.5960
1
1.6498
9
1.6104
1
1.5757
1
QCISD(TQ)         1.6816
8
  1.6610
8
        1.6605
8
  1.6177
1
    1.6092
1
QCISD(TQ)=FULL         1.6896
1
  1.6440
1
        1.6525
1
1.6226
1
1.5965
1
1.6466
1
1.6123
1
 
Coupled Cluster CCD   1.6714
13
1.6749
13
1.6622
13
1.6598
13
1.6408
13
1.6413
13
1.6629
13
1.6452
13
1.6348
13
1.6258
13
1.6378
13
1.6207
13
  1.6369
13
1.6173
13
 
CCSD         1.6621
13
        1.6535
9
1.6271
13
1.6395
13
1.6212
13
1.5815
5
1.6382
13
1.6176
13
1.6058
13
CCSD=FULL         1.6564
13
        1.6286
9
1.6277
13
1.6378
13
1.6134
13
1.5650
5
1.6329
13
1.6055
13
1.5517
5
CCSD(T)         1.6631
13
1.6506
1
  1.6961
1
    1.6272
13
1.6399
13
1.6210
13
1.5823
5
1.6382
13
1.6170
13
1.5769
5
CCSD(T)=FULL         1.6573
13
          1.6281
13
1.6378
13
1.6128
13
1.5655
5
1.6325
13
1.6048
13
1.5520
5
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 1.6404
13
  1.6419
13
  1.6478
13
1.6659
13
density functional B3LYP 1.6430
13
  1.6453
13
  1.6528
13
1.6666
13
wB97X-D 1.6949
1
  1.6976
1
  1.6630
1
1.6895
1
Moller Plesset perturbation MP2 1.6251
13
  1.6273
13
  1.6587
13
1.6798
13
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.