National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.1.a.

Comparison of levels of theory for As-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 1.5003
8
PM6 1.5091
14
composite G2 1.5207
9
G3 1.5109
9
G3B3 1.5321
14
G3MP2 1.5122
3
G4 1.5212
14
CBS-Q 1.5217
9

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 1.4723
9
1.5165
9
1.5207
9
1.5051
9
1.5124
11
1.4989
9
1.4981
9
1.5143
9
1.5072
9
1.5046
9
1.4749
1
1.5029
14
1.5014
11
1.5114
9
1.5087
9
1.5077
9
1.5126
9
1.5087
9
1.5076
9
ROHF   1.5307
2
1.5295
2
1.5105
1
1.5283
2
1.5060
2
1.5253
2
1.5230
2
1.5153
2
    1.5141
1
  1.5195
2
1.5168
2
1.5156
2
1.5205
2
1.5169
2
1.5155
2
density functional LSDA 1.4838
8
1.5413
5
1.5463
8
1.5396
8
1.5474
8
1.5225
8
1.5225
8
1.5373
8
1.5319
8
1.5276
8
1.5123
1
1.5308
7
1.5127
1
1.5398
8
1.5310
8
  1.5395
8
1.5310
8
 
BLYP 1.4948
9
1.5592
9
1.5573
9
1.5494
9
1.5511
14
1.5331
9
1.5333
9
1.5487
9
1.5425
9
1.5387
9
1.5161
1
1.5418
8
1.5166
1
1.5524
9
1.5418
9
  1.5432
4
1.5329
4
 
B1B95 1.4878
9
1.5257
4
1.5346
9
1.5247
9
1.5352
9
1.5352
9
1.5112
9
1.5274
9
1.5211
9
1.5170
9
1.4929
1
1.5199
8
1.4934
1
1.5275
9
1.5203
9
  1.5275
9
1.5188
8
 
B3LYP 1.4877
9
1.5434
9
1.5428
9
1.5334
9
1.5437
9
1.5194
9
1.5190
9
1.5343
9
1.5283
9
1.5178
12
1.4997
1
1.5226
14
1.5207
11
1.5367
9
1.5279
9
1.5263
9
1.5362
9
1.5278
9
1.5263
9
B3LYPultrafine   1.5307
4
    1.5437
9
1.5107
4
1.5112
4
1.5248
4
  1.5007
1
1.4997
1
1.5192
4
1.5005
1
1.5355
8
1.5265
8
  1.5351
8
1.5220
14
 
B3PW91 1.4904
9
1.5424
9
1.5405
9
1.5296
9
1.5398
9
1.5162
9
1.5156
9
1.5320
9
1.5260
9
1.5214
9
1.4985
1
1.5248
8
1.4992
1
1.5321
9
1.5257
9
  1.5239
4
1.5166
4
 
mPW1PW91 1.4886
9
1.5388
9
1.5373
9
1.5259
9
1.5364
9
1.5133
9
1.5127
9
1.5292
9
1.5230
9
1.5181
9
1.4956
1
1.5218
8
1.4963
1
1.5288
9
1.5229
9
  1.5291
9
1.5229
9
 
M06-2X 1.4798
8
1.5325
8
1.5313
14
1.5203
8
1.5346
11
1.5100
8
1.5094
8
1.5263
8
1.5202
8
1.5167
8
1.4932
1
1.5208
8
1.4931
1
1.5241
8
1.5199
8
  1.5250
8
1.5200
8
 
PBEPBE 1.4971
9
1.5589
9
1.5550
9
1.5456
9
1.5544
9
1.5295
9
1.5293
9
1.5462
9
1.5401
9
1.5346
9
1.5149
1
1.5392
8
1.5320
11
1.5471
9
1.5395
9
  1.5467
9
1.5395
9
 
PBEPBEultrafine   1.5470
4
    1.5537
8
1.5205
4
1.5213
4
1.5366
4
  1.5129
1
1.5149
1
1.5310
4
1.5155
1
1.5463
8
1.5386
8
  1.5461
8
1.5386
8
 
PBE1PBE 1.4908
8
1.5303
4
1.5381
8
1.5258
8
1.5324
14
1.5372
8
1.5134
8
1.5299
8
1.5238
8
1.5191
8
1.4974
1
1.5237
8
1.4983
1
1.5294
8
1.5238
8
  1.5298
8
1.5238
8
 
HSEh1PBE 1.4909
8
1.5429
11
1.5388
8
1.5271
8
1.5398
11
1.5149
8
1.5153
11
1.5305
8
1.5246
8
1.5201
8
1.4977
1
1.5245
8
1.4987
1
1.5305
8
1.5258
11
  1.5309
8
1.5245
8
 
TPSSh 1.4992
1
1.5265
4
1.5289
4
1.5156
4
1.5296
12
1.5067
4
1.5059
12
1.5222
4
1.5004
1
1.5123
11
1.4987
1
1.5157
4
1.4985
1
1.5231
4
1.5170
12
1.4981
1
1.5232
4
1.5157
4
1.4981
1
wB97X-D 1.4941
1
1.4766
1
1.5297
11
1.4800
1
1.5276
11
1.4829
1
1.5037
11
1.5012
1
1.5147
11
1.4936
1
1.4937
1
1.5147
11
1.4946
1
1.5045
11
1.5148
11
1.4942
1
1.5018
1
1.5149
11
1.4940
1
B97D3 1.5233
1
1.5381
11
1.5199
1
1.4986
1
1.5403
11
1.4944
1
1.5166
11
1.5154
1
1.5275
11
1.5055
1
1.5256
11
1.5075
1
1.5068
1
1.5151
1
1.5262
11
1.5051
1
1.5173
1
1.5268
11
1.5051
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.4899
9
1.5335
9
1.5337
9
1.5234
9
1.5317
14
1.5040
9
1.5038
9
1.5229
14
1.5131
9
1.5109
9
1.4879
1
1.4989
14
1.4997
11
1.5167
9
1.5023
9
1.4960
9
1.5192
9
1.5021
9
1.4942
9
MP2=FULL 1.4896
9
1.5334
9
1.5337
9
1.5224
9
1.5362
9
1.5011
9
1.5006
9
1.5254
9
1.5061
9
1.4995
9
1.4821
1
1.5048
8
1.4794
1
1.5158
9
1.4953
9
1.4797
9
1.5174
9
1.4909
11
1.4735
9
ROMP2 1.4799
1
  1.5413
1
1.5381
1
1.5449
1
1.5109
1
1.5099
1
1.5371
1
1.5209
1
1.5165
1
      1.5249
1
1.5097
1
  1.5261
1
   
MP3         1.5441
9
  1.5014
14
      1.4868
1
1.4992
4
1.4792
1
1.5109
4
1.4978
4
       
MP3=FULL   1.4720
1
1.5034
1
1.4785
1
1.5327
11
1.4690
1
1.4941
11
1.5010
1
1.4769
1
1.4777
1
1.4821
1
1.5011
4
1.4787
1
1.5100
4
1.4918
4
  1.4899
1
1.4672
1
 
MP4   1.5586
5
    1.5559
5
      1.5266
5
    1.5171
4
  1.5291
4
1.5166
5
  1.5319
4
1.5162
4
 
MP4=FULL   1.5571
4
    1.5534
4
      1.5193
4
        1.5282
4
1.5096
4
  1.5299
4
1.5074
4
 
B2PLYP 1.4761
4
1.5240
4
1.5278
4
1.5155
4
1.5362
7
1.5038
4
1.5044
4
1.5206
4
1.5119
4
1.5100
4
1.4930
1
1.5093
4
1.4914
1
1.5185
4
1.5044
9
  1.5196
4
1.5084
4
 
B2PLYP=FULL 1.4759
4
1.5239
4
1.5278
4
1.5151
4
1.5301
4
1.5027
4
1.5035
4
1.5195
4
1.5097
4
1.5064
4
1.4913
1
1.5098
4
1.4912
1
1.5181
4
1.5060
4
  1.5190
4
1.5053
4
 
B2PLYP=FULLultrafine 1.4962
1
1.4770
1
1.5065
1
1.4839
1
1.5084
1
1.4808
1
1.4907
1
1.5022
1
1.4911
1
1.4909
1
1.4912
1
1.4908
1
1.4911
1
1.4979
1
1.4877
1
  1.5014
1
1.4868
1
 
Configuration interaction CID   1.5440
9
1.5397
9
1.5320
9
1.5435
9
    1.5351
9
    1.4766
1
  1.4708
1
1.4784
1
1.4680
1
       
CISD   1.5459
9
1.5408
9
1.5335
9
1.5447
9
    1.5363
9
    1.4769
1
  1.4709
1
1.4787
1
1.4682
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.5508
9
1.5458
9
1.5382
9
1.5501
9
1.5106
9
1.5103
9
1.5418
9
1.5199
9
1.5165
9
1.4895
1
1.5107
8
1.4824
1
1.5243
9
1.5098
9
  1.5267
9
1.5096
9
 
QCISD(T)         1.5597
5
            1.5206
4
  1.5336
5
1.5192
5
  1.5346
4
1.5186
4
 
Coupled Cluster CCD   1.5484
9
1.5441
9
1.5360
9
1.5483
9
1.5091
9
1.5088
9
1.5400
9
1.5182
9
1.5151
9
1.4882
1
1.5093
8
1.4814
1
1.5228
9
1.5088
9
  1.5254
9
1.5086
9
 
CCSD         1.5499
9
        1.5089
4
1.4891
1
1.5108
8
1.4822
1
1.5243
9
1.5098
9
1.5035
5
1.5253
8
1.5083
8
1.5088
4
CCSD=FULL         1.5468
8
        1.4982
4
1.4839
1
1.5124
8
1.4814
1
1.5216
8
1.5023
8
1.4892
5
1.5236
8
1.4998
8
1.4906
4
CCSD(T)         1.5596
5
            1.5207
4
  1.5336
5
1.5193
5
1.5137
5
1.5357
5
1.5193
5
1.5113
5
CCSD(T)=FULL         1.5583
5
            1.5226
4
  1.5304
3
1.5135
5
1.4991
5
1.5336
5
1.5112
5
1.4932
5
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         1.5291
9
  1.5251
9
  1.5218
9
1.5187
9
density functional B3LYP         1.5572
9
  1.5545
9
  1.5468
9
1.5450
9
wB97X-D         1.5183
1
  1.5160
1
  1.5030
1
1.5083
1
Moller Plesset perturbation MP2         1.5515
9
  1.5472
9
  1.5392
9
1.5384
9
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.