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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 1.5059
4
PM6 1.5114
13
composite G2 1.5180
13
G3 1.5162
5
G3B3 1.5336
13
G4 1.5226
13
CBS-Q 1.5190
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 1.4750
7
1.5140
13
1.5181
13
1.5018
13
1.5133
16
1.4966
13
1.4946
13
1.5117
13
1.5132
7
1.5096
7
1.5052
13
1.5090
13
1.5063
13
1.5051
13
1.5100
13
1.5063
13
1.5133
7
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 1.4838
6
1.5522
6
1.5522
6
1.5492
6
1.5528
6
1.5280
6
1.5269
6
1.5432
6
1.5374
6
1.5324
6
1.5402
3
1.5454
6
1.5366
6
  1.5447
6
1.5366
6
 
SVWN   1.5579
9
    1.5501
9
1.5306
3
1.5238
9
1.5458
3
1.5403
3
1.5353
3
  1.5477
3
1.5396
3
  1.5477
3
1.5396
3
 
BLYP 1.4958
7
1.5539
13
1.5535
13
1.5436
13
1.5546
13
1.5289
13
1.5275
13
1.5443
13
1.5478
7
1.5435
7
1.5494
4
1.5478
13
1.5373
13
       
B1B95 1.4898
7
1.5304
13
1.5317
13
1.5206
13
1.5321
13
1.5176
13
1.5069
13
1.5243
13
1.5269
7
1.5219
7
1.5278
4
1.5245
13
1.5171
13
  1.5243
13
1.5250
6
 
B3LYP 1.4894
7
1.5388
13
1.5392
13
1.5282
13
1.5397
13
1.5156
13
1.5139
13
1.5304
13
1.5340
7
1.5298
7
1.5243
13
1.5326
13
1.5239
13
1.5222
13
1.5319
13
1.5238
13
1.5319
7
B3LYPultrafine         1.5397
13
            1.5431
4
1.5346
4
  1.5430
4
1.5235
13
 
B3PW91 1.4922
7
1.5376
13
1.5367
13
1.5244
13
1.5357
13
1.5122
13
1.5104
13
1.5279
13
1.5317
7
1.5264
7
1.5326
4
1.5280
13
1.5216
13
       
mPW1PW91 1.4904
7
1.5342
13
1.5336
13
1.5209
13
1.5324
13
1.5093
13
1.5075
13
1.5252
13
1.5287
7
1.5231
7
1.5296
4
1.5248
13
1.5189
13
  1.5345
7
1.5286
7
 
M06-2X 1.4926
4
1.5441
4
1.5426
4
1.5287
4
1.5375
10
1.5157
4
1.5142
4
1.5335
4
1.5269
4
1.5224
4
1.5271
4
1.5305
4
1.5264
4
  1.5314
4
1.5266
4
 
PBEPBE 1.4983
7
1.5533
13
1.5508
13
1.5395
13
1.5498
13
1.5251
13
1.5235
13
1.5417
13
1.5453
7
1.5394
7
1.5471
4
1.5424
13
1.5348
13
  1.5418
13
1.5449
7
 
PBEPBEultrafine         1.5489
12
            1.5542
4
1.5470
4
  1.5542
4
1.5471
4
 
PBE1PBE 1.5045
4
1.5459
4
1.5459
4
1.5354
4
1.5342
13
1.5442
4
1.5199
4
1.5383
4
1.5318
4
1.5260
4
1.5316
4
1.5368
4
1.5320
4
  1.5375
4
1.5321
4
 
HSEh1PBE 1.5046
4
1.5502
4
1.5466
4
1.5368
4
1.5427
10
1.5223
4
1.5209
4
1.5388
4
1.5327
4
1.5272
4
1.5325
4
1.5380
4
1.5327
4
  1.5386
4
1.5327
4
 
TPSSh         1.6350
11
  1.6174
11
          1.6262
11
       
Moller Plesset perturbation MP2 1.4927
7
1.5300
13
1.5303
13
1.5189
13
1.6056
16
1.5008
13
1.4991
13
1.5250
13
1.5188
7
1.5154
7
1.5006
13
1.5132
13
1.5766
16
1.4987
8
1.5152
13
1.4982
13
1.4990
7
MP2=FULL 1.4924
7
1.5299
13
1.5303
13
1.5178
13
1.6043
16
1.4979
13
1.4959
13
1.5212
13
1.5117
7
1.5038
7
1.5119
4
1.5122
13
1.5710
16
1.4854
7
1.5224
7
1.4984
7
1.4788
7
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
                   
MP3=FULL         1.6475
10
  1.6199
10
                   
MP4   1.5426
13
    1.5448
13
      1.5256
7
  1.5171
4
1.5291
4
1.5154
7
  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         1.5407
6
              1.6567
8
       
Configuration interaction CID   1.5412
13
1.5374
13
1.5285
13
1.5413
13
    1.5328
13
                 
CISD   1.5429
13
1.5384
13
1.5300
13
1.5424
13
    1.5340
13
                 
Quadratic configuration interaction QCISD   1.5467
13
1.5424
13
1.5333
13
1.5463
13
1.5075
13
1.5058
13
1.5381
13
1.5269
7
1.5217
7
1.5187
4
1.5209
13
1.5064
13
  1.5329
7
1.5161
7
 
QCISD(T)   1.5369
8
    1.5483
13
1.5026
8
1.5006
8
1.5323
8
    1.5206
4
1.5224
13
1.5082
13
  1.5236
12
1.5186
4
 
Coupled Cluster CCD   1.5446
13
1.5410
13
1.5315
13
1.5448
13
1.5062
13
1.5044
13
1.5364
13
1.5251
7
1.5202
7
1.5172
4
1.5195
13
1.5055
13
  1.5316
7
1.5151
7
 
CCSD   1.5611
2
    1.5566
7
1.5143
2
1.5128
2
1.5455
2
    1.5188
4
1.5313
7
1.5164
7
1.5110
4
1.5327
4
1.5167
4
1.5088
4
CCSD=FULL         1.5550
4
          1.5204
4
1.5298
4
1.5108
4
1.4967
4
1.5310
4
1.5085
4
1.4906
4
CCSD(T)   1.5369
8
    1.5483
13
1.5026
8
1.5006
8
1.5323
8
    1.5207
4
1.5224
13
1.5082
13
1.5124
7
1.5249
13
1.5181
7
1.5102
7
CCSD(T)=FULL         1.5468
13
          1.5226
4
1.5301
5
1.5121
7
1.4991
5
1.5328
7
1.5099
7
1.4918
7

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 1.5227
13
  1.5197
13
  1.5171
13
1.5135
13
density functional B3LYP 1.5486
13
  1.5472
13
  1.5408
13
1.5380
13
Moller Plesset perturbation MP2 1.5431
13
  1.5400
13
  1.5332
13
1.5313
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.