National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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VCost comparisons
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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 1.5169
13
G3 1.5124
8
G3B3 1.5336
13
G3MP2 1.5107
3
G4 1.5226
13
CBS-Q 1.5179
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 1.4695
10
1.5140
13
1.5182
13
1.5019
13
1.5150
10
1.4966
13
1.4946
13
1.5116
13
1.5117
10
1.5085
10
1.5052
13
1.5090
13
1.5062
13
1.5051
13
1.5099
13
1.5062
13
1.5119
10
ROHF   1.5295
4
1.5276
4
1.5162
4
1.5270
4
1.5047
4
1.5239
4
1.5213
4
1.5139
4
  1.5141
1
1.5185
4
1.5154
4
1.5141
4
1.5190
4
1.5153
4
1.5141
4
density functional LSDA 1.4772
9
1.5491
9
1.5491
9
1.5451
9
1.5501
9
1.5253
9
1.5238
9
1.5395
9
1.5340
9
1.5293
9
1.5337
6
1.5422
9
1.5332
9
  1.5414
9
1.5331
9
 
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 1.4895
10
1.5539
13
1.5535
13
1.5435
13
1.5526
13
1.5289
13
1.5275
13
1.5443
13
1.5451
10
1.5411
10
1.5451
7
1.5478
13
1.5373
13
  1.5476
3
1.5382
3
 
B1B95 1.4830
10
1.5288
13
1.5314
13
1.5201
13
1.5317
13
1.5227
13
1.5065
13
1.5239
13
1.5243
10
1.5196
10
1.5237
7
1.5240
13
1.5168
13
  1.5239
13
1.6552
9
 
B3LYP 1.4831
10
1.5388
13
1.5393
13
1.5282
13
1.5398
13
1.5156
13
1.5139
13
1.5304
13
1.5313
10
1.5204
13
1.5243
13
1.5326
13
1.5239
13
1.5223
13
1.5319
13
1.5238
13
1.5293
10
B3LYPultrafine   1.5455
3
    1.5397
13
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 1.4856
10
1.5376
13
1.5367
13
1.5243
13
1.5357
13
1.5122
13
1.5105
13
1.5279
13
1.5290
10
1.5241
10
1.5285
7
1.5280
13
1.5216
13
  1.5291
3
1.5225
3
 
mPW1PW91 1.4839
10
1.5342
13
1.5336
13
1.5208
13
1.5324
13
1.5094
13
1.5076
13
1.5252
13
1.5261
10
1.5209
10
1.5255
7
1.5247
13
1.5189
13
  1.5320
10
1.5260
10
 
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 1.4916
10
1.5533
13
1.5509
13
1.5395
13
1.5499
13
1.5250
13
1.5234
13
1.5416
13
1.5425
10
1.5369
10
1.5425
7
1.5424
13
1.5349
13
  1.5418
13
1.5421
10
 
PBEPBEultrafine   1.5618
3
    1.5489
12
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
      1.6088
13
      1.6089
13
    1.6090
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 1.4870
10
1.5300
13
1.5303
13
1.5189
13
1.6211
13
1.5008
13
1.4991
13
1.6147
13
1.5168
10
1.5137
10
1.5006
13
1.5132
13
1.5943
13
1.4992
8
1.5152
13
1.5942
13
1.4968
10
MP2=FULL 1.4824
10
1.5299
13
1.5303
13
1.5178
13
1.6202
13
1.4979
13
1.4960
13
1.5212
13
1.5095
10
1.5018
10
1.5086
7
1.5123
13
1.5893
13
1.4826
10
1.5206
10
1.4934
10
1.4763
10
ROMP2 1.4779
3
1.5375
3
1.5375
3
1.5340
3
1.5415
3
1.5080
3
1.5067
3
1.5329
3
1.5176
3
1.5138
3
  1.5216
3
1.5062
3
  1.5230
3
   
MP3         1.5406
13
  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   1.5427
13
    1.5448
13
      1.5232
10
  1.5135
7
1.5259
7
1.5128
10
  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   1.5412
13
1.5374
13
1.5285
13
1.5413
13
    1.5328
13
                 
CISD   1.5430
13
1.5384
13
1.5299
13
1.5425
13
    1.5340
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   1.5467
13
1.5425
13
1.5333
13
1.5464
13
1.5076
13
1.5058
13
1.5381
13
1.5245
10
1.5200
10
1.5153
7
1.5209
13
1.5064
13
  1.5308
10
1.5136
10
 
QCISD(T)   1.5369
8
    1.5483
13
1.5026
8
1.5006
8
1.5323
8
    1.5170
7
1.5224
13
1.5081
13
  1.5237
12
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   1.5447
13
1.5410
13
1.5314
13
1.6298
13
1.5062
13
1.5045
13
1.5364
13
1.5228
10
1.5185
10
1.5138
7
1.5195
13
1.5055
13
  1.5295
10
1.5125
10
 
CCSD   1.5611
2
    1.5545
10
1.5143
2
1.5128
2
1.5455
2
  1.5159
3
1.5154
7
1.5289
10
1.5138
10
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)   1.5369
8
    1.5483
13
1.5025
8
1.5006
8
1.5323
8
    1.5171
7
1.5224
13
1.5082
13
1.5124
7
1.5249
13
1.5155
10
1.5102
7
CCSD(T)=FULL         1.5468
13
          1.5189
7
1.5276
8
1.5092
10
1.4991
5
1.5308
10
1.5071
10
1.4918
7
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 1.5228
13
  1.5197
13
  1.5171
13
1.5134
13
density functional B3LYP 1.5486
13
  1.5472
13
  1.5409
13
1.5380
13
Moller Plesset perturbation MP2 1.5431
13
  1.5400
13
  1.5332
13
1.5314
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.