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You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for As-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 1.7498
1
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2.2272
2
2.6600
2
2.5458
2
2.5855
2
2.5213
1
2.5125
2
2.5232
2
2.5787
2
2.5787
2
2.4819
2
  2.5775
2
2.5643
2
2.5770
2
2.5774
2
2.5756
2
2.5850
2
2.5796
2
2.5761
2
ROHF   2.6802
1
2.5576
1
2.6027
1
2.5213
1
2.5213
1
2.5294
1
2.5875
1
2.5875
1
    2.5883
1
  2.5903
1
2.5863
1
2.5835
1
2.5919
1
2.5871
1
2.5836
1
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 2.0442
2
2.6450
2
2.5800
2
2.6154
2
2.5500
2
2.5634
2
2.5746
2
2.6218
2
2.6218
2
2.5213
2
  2.6223
2
  2.6301
2
2.6166
2
       
B1B95 2.0551
2
  2.5280
2
2.5534
2
2.4930
2
2.4930
2
2.5004
1
2.5546
2
2.5546
2
2.4594
2
  2.5558
2
  2.5567
2
2.5531
2
  2.5621
2
2.5544
2
 
B3LYP 1.9661
2
2.4096
2
2.5521
2
2.5855
2
2.5290
2
2.5290
2
2.5391
2
2.5880
2
2.5880
2
2.4918
2
  2.5883
2
2.5666
2
2.5937
2
2.5842
2
2.5848
2
2.5988
2
2.5853
2
2.5841
2
B3LYPultrafine   2.4098
2
    2.5291
2
2.5291
2
2.5393
2
2.5883
2
      2.5886
2
  2.5940
2
2.5846
2
  2.5991
2
2.5857
2
 
B3PW91 1.9692
2
2.4046
2
2.5405
2
2.5655
2
2.5080
2
2.5080
2
2.5163
2
2.5664
2
2.5664
2
2.4725
2
  2.5667
2
  2.5709
2
2.5637
2
       
mPW1PW91 2.0570
2
2.6232
2
2.5349
2
2.5595
2
2.5007
2
2.5007
2
2.5087
2
2.5592
2
2.5592
2
2.4662
2
  2.5596
2
  2.5631
2
2.5569
2
  2.5681
2
2.5580
2
 
M06-2X 2.0212
2
2.6107
2
2.5310
2
2.5697
2
2.5039
2
2.5039
2
2.5117
2
2.5690
2
2.5690
2
2.4775
2
  2.5734
2
  2.5693
2
2.5710
2
  2.5769
2
2.5722
2
 
PBEPBE 2.0413
1
2.5006
2
2.5600
2
2.5863
2
2.5295
2
2.5295
2
2.5383
2
2.5875
2
2.5875
2
2.4900
2
  2.5887
2
2.4937
2
2.5938
2
2.5842
2
  2.5975
2
2.5852
2
 
PBEPBEultrafine   2.5009
2
    2.5295
2
2.5295
2
2.5384
2
2.5878
2
      2.5891
2
  2.5941
2
2.5846
2
  2.5979
2
2.5856
2
 
PBE1PBE 2.0552
2
  2.5351
2
2.5603
2
2.5000
2
2.5000
2
2.5081
2
2.5589
2
2.5589
2
2.4652
2
  2.5596
2
  2.5626
2
2.5570
2
  2.5675
2
2.5582
2
 
HSEh1PBE 2.0551
2
2.6231
2
2.5354
2
2.5623
2
2.5028
2
2.5028
2
2.5111
2
2.5617
2
2.5617
2
2.4679
2
  2.5623
2
  2.5660
2
2.5595
2
  2.5708
2
2.5606
2
 
TPSSh   2.6407
1
2.5449
2
2.5754
1
2.5096
2
2.5096
2
2.5176
2
2.5688
2
  2.4776
2
  2.5691
2
  2.5737
2
2.5649
2
  2.5780
2
2.5659
2
 
wB97X-D     2.5216
2
  2.4921
2
  2.4996
2
  2.4424
2
    2.5418
2
  2.4996
2
2.5389
2
    2.5401
2
 
B97D3   2.3943
2
    2.4587
2
  2.4456
2
  2.4643
2
  2.3764
2
      2.4630
2
    2.4898
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 2.0805
2
2.6597
2
2.5292
2
2.5944
2
2.5245
2
2.5272
2
2.5383
2
2.5706
2
2.5823
2
2.4803
2
  2.5394
2
2.5190
2
2.5573
2
2.5153
2
2.5160
2
2.5733
2
2.5192
2
2.5089
2
MP2=FULL 2.0801
2
2.6583
2
2.5224
2
2.5897
2
2.5037
2
2.5037
2
2.5148
2
2.5514
2
2.5514
2
2.4132
2
  2.5384
2
  2.5503
2
2.4859
2
2.5051
2
2.5662
2
2.4864
2
2.4900
2
ROMP2 2.0066
1
  2.5344
1
2.6021
1
2.5304
1
2.5304
1
2.5396
1
2.5860
1
2.5860
1
2.4838
1
  2.5442
1
  2.5638
1
2.5190
1
  2.5750
1
   
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 2.0774
2
2.6410
2
2.5398
2
2.5872
2
2.5242
2
2.5242
2
2.5348
2
2.5827
2
2.5827
2
2.4846
2
  2.5672
2
  2.5762
2
2.5577
2
  2.5858
2
2.5601
2
 
B2PLYP=FULL 2.0773
2
2.6404
2
2.5374
2
2.5850
2
2.5159
2
2.5159
2
2.5259
2
2.5713
2
2.5713
2
2.4612
2
  2.5669
2
  2.5737
2
2.5486
2
  2.5834
2
2.5499
2
 
Configuration interaction CID   2.6668
2
2.5354
2
2.5999
2
2.5293
2
    2.5849
2
                     
CISD   2.6738
2
2.5364
2
2.6067
2
2.5312
2
    2.5869
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   2.6845
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
  2.5578
2
  2.5721
2
2.5280
2
  2.5869
2
2.5318
2
 
QCISD(T)         2.5419
2
            2.5617
2
  2.5758
2
2.5296
2
  2.5910
2
2.5353
2
 
QCISD(T)=FULL         2.5202
2
  2.5306
2
            2.5690
2
2.5055
2
2.5234
2
2.5840
2
2.5073
2
2.5115
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
  2.5547
2
  2.5676
2
2.5280
2
  2.5835
2
2.5321
2
 
CCSD         2.5359
2
            2.5571
2
  2.5705
2
2.5283
2
2.5282
2
2.5856
2
2.5324
2
2.5223
2
CCSD=FULL         2.5157
2
            2.5585
2
  2.5642
2
2.5053
2
2.5215
2
2.5794
2
2.5059
2
2.5085
2
CCSD(T)         2.5407
2
            2.5608
2
  2.5746
2
2.5295
2
2.5308
2
2.5900
2
2.5350
2
2.5253
2
CCSD(T)=FULL         2.5192
2
            2.5621
2
  2.5678
2
2.5055
2
2.5232
2
2.5831
2
2.5073
2
2.5113
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         2.6138
2
  2.6138
2
  2.4226
2
2.4193
2
density functional B3LYP         2.6292
2
  2.6292
2
  2.3436
2
2.3412
2
Moller Plesset perturbation MP2         2.5724
2
  2.5724
2
  2.3148
2
2.3243
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.