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Comparison of levels of theory for Ga-As


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 1.7567
2
PM6 2.0566
2
composite G2 2.5135
2
G3 2.5728
2
G3B3 2.5834
2
G4 2.5711
2
CBS-Q 2.5212
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.2272
2
2.6600
2
2.5457
2
2.5855
2
2.5125
2
2.5125
2
2.5229
2
2.5787
2
2.5787
2
2.4819
2
2.5743
2
2.5775
2
2.5771
2
2.5774
2
2.5756
2
2.5850
2
2.5796
2
2.5761
2
2.5854
2
2.5797
2
ROHF   2.6529
2
2.5427
2
2.5804
2
2.5106
2
2.5106
2
2.5208
2
2.5762
2
2.5762
2
  2.5721
2
2.5749
2
2.5738
2
2.5751
2
2.5734
2
2.5831
2
2.5773
2
2.5738
2
2.5834
2
2.5774
2
density functional LSDA 2.0161
2
  2.4998
2
2.5185
1
2.4687
2
2.4687
2
2.4754
2
2.5248
2
2.5248
2
2.4349
2
  2.5261
2
2.5340
2
2.5195
2
  2.5368
2
2.5200
2
     
BLYP 2.0441
2
2.6453
2
2.5804
2
2.6156
2
2.5639
2
2.5639
2
2.5751
2
2.6218
2
2.6218
2
2.5212
2
2.6128
2
2.6225
2
2.6300
2
2.6169
2
  2.6345
2
2.6179
2
  2.6343
2
2.6178
2
B1B95 2.0551
2
2.5285
2
2.5285
2
2.5535
2
2.4928
2
2.4928
2
2.5012
2
2.5547
2
2.5547
2
2.4592
2
2.5475
2
2.5560
2
2.5569
2
2.5533
2
  2.5622
2
2.5546
2
  2.5622
2
2.5546
2
B3LYP 1.9660
2
2.4098
2
2.5522
2
2.5858
2
2.5291
2
2.5291
2
2.5393
2
2.5883
2
2.5883
2
2.4915
2
2.5804
2
2.5886
2
2.5940
2
2.5846
2
2.5852
2
2.5991
2
2.5857
2
2.5845
2
2.5991
2
2.5857
2
B3LYPultrafine   2.4098
2
    2.5291
2
2.5291
2
2.5393
2
2.5883
2
  2.4915
2
2.5804
2
2.5886
2
2.5940
2
2.5846
2
  2.5991
2
2.5857
2
  2.5991
2
2.5857
2
B3PW91 1.9692
2
2.4045
2
2.5407
2
2.5658
2
2.5078
2
2.5078
2
2.5158
2
2.5666
2
2.5666
2
2.4722
2
2.5593
2
2.5670
2
2.5712
2
2.5640
2
  2.5759
2
2.5650
2
  2.5758
2
2.5651
2
mPW1PW91 2.0570
2
2.6231
2
2.5353
2
2.5597
2
2.5005
2
2.5005
2
2.5088
2
2.5595
2
2.5595
2
2.4658
2
2.5524
2
2.5598
2
2.5634
2
2.5572
2
  2.5684
2
2.5583
2
  2.5683
2
2.5584
2
M06-2X 2.0221
2
2.6112
2
2.5301
2
2.5715
2
2.5043
2
2.5043
2
2.5124
2
2.5701
2
2.5701
2
2.4763
2
2.5645
2
2.5749
2
2.5704
2
2.5723
2
  2.5777
2
2.5735
2
  2.5776
2
2.5736
2
PBEPBE 1.9914
2
2.5009
2
2.5602
2
2.5865
2
2.5295
2
2.5295
2
2.5384
2
2.5877
2
2.5877
2
2.4898
2
2.5805
1
2.5889
2
2.5939
2
2.5844
2
  2.5977
2
2.5854
2
  2.5987
1
2.5870
1
PBEPBEultrafine   2.5009
2
    2.5295
2
2.5295
2
2.5384
2
2.5879
2
  2.4896
2
2.5790
2
2.5891
2
2.5941
2
2.5846
2
  2.5979
2
2.5856
2
  2.5978
2
2.5856
2
PBE1PBE 2.1020
2
2.5356
2
2.5356
2
2.5605
2
2.4998
2
2.4998
2
2.5079
2
2.5591
2
2.5591
2
2.4649
2
2.5521
2
2.5597
2
2.5628
2
2.5572
2
  2.5677
2
2.5584
2
  2.5677
2
2.5585
2
HSEh1PBE 2.0158
2
2.6234
2
2.5357
2
2.5626
2
2.5026
2
2.5026
2
2.5112
2
2.5619
2
2.5619
2
2.4676
2
2.5547
2
2.5626
2
2.5663
2
2.5597
2
  2.5711
2
2.5609
2
  2.5711
2
2.5609
2
TPSSh 1.9696
2
2.6397
1
2.5455
2
2.5757
1
2.5093
2
2.5093
2
2.5174
2
2.5691
2
2.5691
2
2.4735
2
2.5606
2
2.5694
2
2.5740
2
2.5652
2
2.5657
2
2.5783
2
2.5662
2
2.5651
2
2.5781
2
2.5663
2
wB97X-D 2.0182
2
2.6038
2
2.5212
2
2.5470
2
2.4889
2
2.4889
2
2.4975
2
2.3672
2
2.3672
2
2.4570
2
2.5393
2
2.5469
2
2.5501
2
2.5449
2
2.5449
2
2.5564
2
2.5465
2
2.5443
2
2.5563
2
2.5464
2
B97D3 2.0816
2
2.6718
2
2.5852
2
2.6115
2
2.5540
2
2.5540
2
2.5625
2
2.6126
2
2.6126
2
2.5121
2
2.6042
2
2.6156
2
2.6207
2
2.6079
2
2.6091
2
2.6247
2
2.6084
2
2.6072
2
2.6246
2
2.6102
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 2.0805
2
2.6597
2
2.5291
2
2.5945
2
2.5270
2
2.5270
2
2.5383
2
2.5823
2
2.5823
2
2.4803
2
2.5712
2
2.5394
2
2.5573
2
2.5155
2
2.5160
2
2.5733
2
2.5192
2
2.5089
2
2.5744
2
2.5177
2
MP2=FULL 2.0801
2
2.6584
2
2.5225
2
2.5897
2
2.5037
2
2.5037
2
2.5150
2
2.5514
2
2.5514
2
2.4132
2
2.5247
2
2.5384
2
2.5503
2
2.4859
2
2.5051
2
2.5662
2
2.4864
2
2.4900
2
2.5668
2
2.4824
2
ROMP2 1.9923
2
2.5272
2
2.5272
2
2.5944
2
2.5248
2
2.5248
2
2.5363
2
2.5803
2
2.5803
2
2.4797
2
2.5700
2
2.5371
2
2.5552
2
2.5145
2
  2.5715
2
    2.5726
2
2.5171
2
MP3         2.5329
2
  2.5449
2
        2.5551
2
2.5652
2
2.5304
2
           
MP3=FULL         2.5134
2
  2.5252
2
        2.5594
2
2.5597
2
2.5112
2
           
MP4   2.6742
2
    2.5391
2
      2.5940
2
    2.5522
2
2.5697
2
2.5301
1
  2.5868
2
2.5287
2
     
MP4=FULL   2.6731
2
    2.5168
2
      2.5647
2
      2.5621
2
2.4948
2
  2.5794
2
2.4970
2
     
B2PLYP 2.0773
2
2.6413
2
2.5399
2
2.5875
2
2.5244
2
2.5244
2
2.5349
2
2.5829
2
2.5829
2
2.4844
2
2.5749
2
2.5673
2
2.5764
2
2.5579
2
  2.5860
2
2.5603
2
  2.5863
2
2.5598
2
B2PLYP=FULL 2.0772
2
2.6407
2
2.5377
2
2.5853
2
2.5157
2
2.5157
2
2.5259
2
2.5716
2
2.5716
2
2.4610
2
2.5577
2
2.5671
2
2.5740
2
2.5487
2
  2.5836
2
2.5501
2
  2.5838
2
2.5486
2
B2PLYP=FULLultrafine 2.0772
2
2.6407
2
2.5377
2
2.5853
2
2.5157
2
2.5157
2
2.5259
2
2.5716
2
2.5716
2
2.4610
2
2.5577
2
2.5671
2
2.5740
2
2.5487
2
  2.5836
2
2.5501
2
  2.5838
2
2.5486
2
Configuration interaction CID   2.6668
2
2.5354
2
2.5999
2
2.5293
2
    2.5849
2
    2.5700
2
  2.5656
2
2.5284
2
        2.5805
2
2.5307
2
CISD   2.6738
2
2.5364
2
2.6067
2
2.5312
2
    2.5869
2
    2.5712
2
  2.5670
2
2.5273
2
        2.5813
2
2.5293
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 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   2.6845
2
2.5401
2
2.6170
2
2.5376
2
2.5376
2
2.5488
2
2.5934
2
2.5934
2
2.4829
2
2.5757
2
2.5578
2
2.5721
2
2.5280
2
  2.5869
2
2.5318
2
  2.5881
2
2.5308
2
QCISD(T)         2.5419
2
    2.5982
2
    2.5802
2
2.5617
2
2.5758
2
2.5296
2
  2.5910
2
2.5353
2
  2.5923
2
2.5339
2
QCISD(T)=FULL         2.5202
2
  2.5306
2
      2.5441
2
  2.5690
2
2.5055
2
2.5234
2
2.5840
2
2.5073
2
2.5115
2
2.5848
2
2.5035
2
QCISD(TQ)         2.5420
2
  2.5533
2
          2.5769
2
2.5332
2
2.5278
1
2.5925
2
2.5388
2
     
QCISD(TQ)=FULL         2.5211
2
  2.5315
2
          2.5702
2
    2.5860
2
       
Coupled Cluster CCD   2.6718
2
2.5368
2
2.6054
2
2.5328
2
2.5328
2
2.5444
2
2.5887
2
2.5887
2
2.4804
2
2.5729
2
2.5547
2
2.5676
2
2.5280
2
  2.5835
2
2.5321
2
  2.5847
2
2.5312
2
CCSD         2.5359
2
2.5359
2
2.5471
2
2.5916
2
2.5916
2
2.4820
2
2.5747
2
2.5571
2
2.5705
2
2.5283
2
2.5282
2
2.5856
2
2.5324
2
2.5223
2
2.5868
2
2.5315
2
CCSD=FULL         2.5157
2
        2.4239
2
2.5415
2
2.5585
2
2.5642
2
2.5053
2
2.5215
2
2.5794
2
2.5059
2
2.5085
2
2.5802
2
2.5024
2
CCSD(T)         2.5407
2
2.5408
2
2.5521
2
2.5968
2
2.5968
2
2.4848
2
2.5793
2
2.5608
2
2.5746
2
2.5295
2
2.5308
2
2.5900
2
2.5350
2
2.5253
2
2.5912
2
2.5337
2
CCSD(T)=FULL         2.5192
2
          2.5437
2
2.5621
2
2.5678
2
2.5055
2
2.5232
2
2.5831
2
2.5073
2
2.5113
2
2.5838
2
2.5035
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 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 2.6138
2
  2.6138
2
  2.4226
2
2.4193
2
2.5690
2
  2.5739
2
ROHF             2.5665
2
  2.5717
2
density functional LSDA             2.5250
2
   
BLYP             2.6253
1
  2.6143
2
B1B95             2.5563
2
  2.5501
2
B3LYP 2.6293
2
  2.6293
2
  2.3436
2
2.3412
2
2.5873
2
  2.5818
2
B3LYPultrafine             2.5873
2
  2.5818
2
B3PW91             2.5668
2
  2.5613
2
mPW1PW91             2.5592
2
  2.5545
2
M06-2X             2.5766
2
  2.5691
2
PBEPBE             2.5929
1
  2.5010
2
PBEPBEultrafine             2.5929
1
  2.5817
2
PBE1PBE             2.5589
2
  2.5542
2
HSEh1PBE             2.5617
2
  2.5568
2
TPSSh             2.5696
2
  2.5632
2
wB97X-D 2.2972
2
  2.2972
2
  2.3321
2
2.3301
2
2.5461
2
  2.5415
2
B97D3             2.6192
1
  2.6072
2
Moller Plesset perturbation MP2 2.5724
2
  2.5724
2
  2.3148
2
2.3243
2
2.5092
2
  2.5200
2
MP2=FULL             2.4945
2
  2.5137
2
ROMP2             2.5083
2
  2.5191
2
MP3             2.5240
2
   
MP3=FULL             2.5144
2
   
MP4             2.5173
2
   
MP4=FULL             2.5024
2
   
B2PLYP             2.5561
2
  2.5569
2
B2PLYP=FULL             2.5516
2
  2.5548
2
B2PLYP=FULLultrafine             2.5516
2
  2.5548
2
Configuration interaction CID             2.5211
2
  2.5297
2
CISD             2.5201
2
  2.5289
2
Quadratic configuration interaction QCISD             2.5211
2
  2.5327
2
QCISD(T)             2.5234
2
  2.5354
2
QCISD(T)=FULL             2.5105
2
  2.5315
2
Coupled Cluster CCD             2.5209
2
  2.5319
2
CCSD             2.5216
2
  2.5331
2
CCSD=FULL             2.5105
2
  2.5294
2
CCSD(T)             2.5232
2
  2.5351
2
CCSD(T)=FULL             2.5105
2
  2.5312
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.