National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
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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 1.5121
7
PM6 1.5114
13
composite G2 1.5232
8
G3 1.5124
8
G3B3 1.5336
13
G3MP2 1.5107
3
G4 1.5226
13
CBS-Q 1.5243
8

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 1.4718
8
1.5243
8
1.5251
8
1.5107
8
1.5150
10
1.5031
8
1.5011
8
1.5183
8
1.5114
8
1.5082
8
1.5052
13
1.5157
8
1.5128
8
1.5116
8
1.5166
8
1.5128
8
1.5116
8
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 1.4802
7
1.5495
7
1.5495
7
1.5447
7
1.5505
7
1.5258
7
1.5242
7
1.5398
7
1.5344
7
1.5298
7
1.5337
6
1.5426
7
1.5336
7
  1.5418
7
1.5336
7
 
SVWN   1.5579
9
    1.5501
9
1.5252
6
1.5238
9
1.5389
6
1.5337
6
1.5292
6
1.5227
9
1.5418
6
1.5329
6
  1.5412
6
1.5329
6
 
BLYP 1.4926
8
1.5661
8
1.5607
8
1.5544
8
1.5526
13
1.5366
8
1.5354
8
1.5516
8
1.5454
8
1.5414
8
1.5451
7
1.5554
8
1.5450
8
  1.5476
3
1.5382
3
 
B1B95 1.4862
8
1.5383
8
1.5383
8
1.5299
8
1.5387
8
1.5387
8
1.5136
8
1.5308
8
1.5245
8
1.5199
8
1.5237
7
1.5309
8
1.5237
8
  1.5307
8
1.6932
7
 
B3LYP 1.4861
8
1.5506
8
1.5465
8
1.5385
8
1.5473
8
1.5231
8
1.5215
8
1.5375
8
1.5315
8
1.5193
11
1.5243
13
1.5400
8
1.5313
8
1.5296
8
1.5392
8
1.5312
8
1.5296
8
B3LYPultrafine   1.5455
3
    1.5474
8
1.5177
3
1.5154
3
1.5303
3
    1.5253
3
1.5392
7
1.5303
7
  1.5385
7
1.5235
13
 
B3PW91 1.4887
8
1.5497
8
1.5442
8
1.5349
8
1.5434
8
1.5198
8
1.5181
8
1.5352
8
1.5293
8
1.5243
8
1.5285
7
1.5354
8
1.5290
8
  1.5291
3
1.5225
3
 
mPW1PW91 1.4870
8
1.5461
8
1.5410
8
1.5312
8
1.5400
8
1.5168
8
1.5151
8
1.5324
8
1.5263
8
1.5211
8
1.5255
7
1.5321
8
1.5262
8
  1.5322
8
1.5263
8
 
M06-2X 1.4793
7
1.5408
7
1.5307
13
1.5260
7
1.5375
10
1.5138
7
1.5120
7
1.5299
7
1.5240
7
1.5200
7
1.5248
7
1.5282
7
1.5237
7
  1.5287
7
1.5239
7
 
PBEPBE 1.4948
8
1.5658
8
1.5583
8
1.5506
8
1.5577
8
1.5329
8
1.5313
8
1.5490
8
1.5428
8
1.5372
8
1.5425
7
1.5500
8
1.5425
8
  1.5493
8
1.5425
8
 
PBEPBEultrafine   1.5618
3
    1.5574
7
1.5267
3
1.5243
3
1.5411
3
    1.5359
3
1.5496
7
1.5420
7
  1.5491
7
1.5420
7
 
PBE1PBE 1.4892
7
1.5422
7
1.5422
7
1.5315
7
1.5342
13
1.5411
7
1.5160
7
1.5334
7
1.5274
7
1.5222
7
1.5274
7
1.5330
7
1.5275
7
  1.5331
7
1.5276
7
 
HSEh1PBE 1.4893
7
1.5489
10
1.5429
7
1.5329
7
1.5427
10
1.5189
7
1.5173
10
1.5340
7
1.5282
7
1.5233
7
1.5283
7
1.5342
7
1.5285
10
  1.5342
7
1.5282
7
 
TPSSh   1.5420
3
1.5359
3
1.5259
3
1.6350
11
1.5135
3
1.6174
11
1.5274
3
  1.6067
13
1.5217
3
1.5290
3
1.6262
11
  1.5283
3
1.5213
3
 
wB97X-D     1.6208
13
  1.6190
13
  1.5998
13
  1.6088
13
  1.6089
13
1.5998
13
1.6089
13
    1.6090
13
 
B97D3   1.6289
13
    1.6288
13
      1.6187
13
            1.6177
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
Moller Plesset perturbation MP2 1.4896
8
1.5416
8
1.5376
8
1.5291
8
1.6211
13
1.5079
8
1.5062
8
1.6147
13
1.5169
8
1.5139
8
1.5006
13
1.5204
8
1.6614
8
1.4992
8
1.5224
8
1.6614
8
1.4972
8
MP2=FULL 1.4838
8
1.5416
8
1.5377
8
1.5280
8
1.6827
8
1.5049
8
1.5031
8
1.5287
8
1.5097
8
1.5021
8
1.5086
7
1.5194
8
1.6574
8
1.4829
8
1.5207
8
1.4934
10
1.4766
8
ROMP2 1.4799
1
1.5413
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         1.5485
8
  1.5973
13
      1.5070
3
1.5191
3
1.5051
3
       
MP3=FULL         1.6475
10
  1.6199
10
      1.5091
3
1.5182
3
1.4989
3
       
MP4   1.5555
8
    1.5529
8
      1.5232
8
  1.5135
7
1.5259
7
1.5130
8
  1.5290
7
1.5122
7
 
MP4=FULL   1.5541
7
    1.5503
7
      1.5156
7
    1.5249
7
1.5052
7
  1.5271
7
1.5029
7
 
B2PLYP 1.4694
3
1.5396
3
1.5348
3
1.5259
3
1.5407
6
1.5111
3
1.5087
3
1.5265
3
1.5183
3
1.5154
3
1.5156
3
1.5252
3
1.6567
8
  1.5254
3
1.5145
3
 
B2PLYP=FULL 1.4692
3
1.5367
3
1.5348
3
1.5255
3
1.5362
3
1.5100
3
1.5051
3
1.5252
3
1.5159
3
1.5115
3
1.5161
3
1.5248
3
1.5121
3
  1.5249
3
1.5114
3
 
Configuration interaction CID   1.5538
8
1.5450
8
1.5394
8
1.5492
8
    1.5406
8
                 
CISD   1.5558
8
1.5461
8
1.5411
8
1.5504
8
    1.5419
8
                 
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   1.5600
8
1.5506
8
1.5449
8
1.5547
8
1.5151
8
1.5133
8
1.5462
8
1.5244
8
1.5201
8
1.5153
7
1.5288
8
1.5138
8
  1.5308
8
1.5136
8
 
QCISD(T)   1.5547
3
    1.5567
8
1.5123
3
1.5099
3
1.5410
3
    1.5170
7
1.5302
8
1.5156
8
  1.5317
7
1.5147
7
 
QCISD(T)=FULL         1.5502
3
  1.5062
3
        1.5235
3
1.5025
3
  1.5261
3
1.5004
3
 
Coupled Cluster CCD   1.5576
8
1.5489
8
1.5428
8
1.6911
8
1.5135
8
1.5118
8
1.5444
8
1.5227
8
1.5186
8
1.5138
7
1.5272
8
1.5127
8
  1.5295
8
1.5126
8
 
CCSD         1.5546
8
        1.5159
3
1.5154
7
1.5287
8
1.5138
8
1.5110
4
1.5298
7
1.5128
7
1.5088
4
CCSD=FULL         1.5521
7
        1.5044
3
1.5170
7
1.5265
7
1.5066
7
1.4967
4
1.5281
7
1.5043
7
1.4906
4
CCSD(T)   1.5546
3
    1.5566
8
1.5121
3
1.5098
3
1.5409
3
    1.5171
7
1.5303
8
1.5157
8
1.5137
5
1.5327
8
1.5156
8
1.5113
5
CCSD(T)=FULL         1.5552
8
          1.5189
7
1.5270
6
1.5094
8
1.4991
5
1.5308
8
1.5072
8
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) 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 1.5332
8
  1.5290
8
  1.5264
8
1.5227
8
density functional B3LYP 1.5607
8
  1.5580
8
  1.5510
8
1.5481
8
Moller Plesset perturbation MP2 1.5553
8
  1.5509
8
  1.5437
8
1.5420
8
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.