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Comparison of levels of theory for O-As


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 1.6199
2
PM6 1.7040
3
composite G2 1.6138
2
G3 1.6072
2
G3B3 1.6486
3
G4 1.6328
1
CBS-Q 1.6208
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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.6466
2
1.6599
2
1.6460
2
1.6824
2
1.6065
3
1.6131
2
1.6068
2
1.6031
2
1.6031
2
1.5909
2
  1.5968
3
1.5887
3
1.6160
2
1.5967
2
1.6192
2
1.5980
2
ROHF   1.6599
2
1.6460
2
1.6824
2
1.6131
2
1.6131
2
1.6068
2
1.6031
2
1.6031
2
    1.6032
2
  1.6160
2
1.5967
2
1.6192
2
1.5980
2
density functional LSDA 1.6611
2
  1.6696
2
1.6938
2
1.6475
2
1.6475
2
1.6423
2
1.6379
2
1.6379
2
1.6241
2
  1.6372
2
  1.6516
2
1.6312
2
1.6535
2
1.6321
2
BLYP 1.6913
2
1.6972
2
1.7016
2
1.7303
2
1.6795
3
1.6803
2
1.6761
2
1.6752
2
1.6752
2
1.6560
2
  1.6750
2
  1.6875
2
1.6673
2
   
B1B95 1.6625
2
  1.6623
2
1.6885
2
1.6390
2
1.6390
2
1.6338
2
1.6312
2
1.6312
2
1.6175
2
  1.6303
2
  1.6424
2
1.6238
2
1.6449
2
1.6249
2
B3LYP 1.6692
2
1.6759
2
1.6769
2
1.7037
2
1.6540
2
1.6540
2
1.6496
2
1.6468
2
1.6468
2
1.6313
2
  1.6419
3
1.6384
3
1.6589
2
1.6398
2
1.6614
2
1.6411
2
B3LYPultrafine         1.6538
2
                1.6586
2
1.6396
2
1.6611
2
1.6377
3
B3PW91 1.6691
2
1.6718
2
1.6707
2
1.6965
2
1.6467
2
1.6467
2
1.6412
2
1.6388
2
1.6388
2
1.6243
2
  1.6378
2
  1.6507
2
1.6315
2
   
mPW1PW91 1.6643
2
1.6673
2
1.6657
2
1.6913
2
1.6414
2
1.6414
2
1.6359
2
1.6331
2
1.6331
2
1.6193
2
  1.6322
2
  1.6450
2
1.6261
2
1.6471
2
1.6272
2
M06-2X 1.6493
2
1.6618
2
1.6549
3
1.6812
2
1.6280
2
1.6280
2
1.6235
2
1.6225
2
1.6225
2
1.6093
2
  1.6226
2
  1.6299
2
1.6164
2
1.6335
2
1.6176
2
PBEPBE 1.6872
2
1.6905
2
1.6923
2
1.7187
2
1.6688
2
1.6688
2
1.6636
2
1.6628
2
1.6628
2
1.6448
2
  1.6621
2
1.6533
3
1.6745
2
1.6545
2
1.6764
2
1.6558
2
PBEPBEultrafine         1.6684
2
                1.6742
2
1.6542
2
1.6761
2
1.6554
2
PBE1PBE 1.6635
2
  1.6660
2
1.6913
2
1.6376
3
1.6412
2
1.6358
2
1.6329
2
1.6329
2
1.6190
2
  1.6323
2
  1.6449
2
1.6258
2
1.6470
2
1.6269
2
HSEh1PBE 1.6649
2
1.6688
2
1.6679
2
1.6935
2
1.6432
2
1.6432
2
1.6379
2
1.6351
2
1.6351
2
1.6209
2
  1.6346
2
  1.6472
2
1.6282
2
1.6495
2
1.6293
2
TPSSh         1.6570
3
  1.6513
3
    1.6345
3
        1.6381
3
   
wB97X-D     1.6707
3
  1.6390
3
  1.6339
3
  1.6275
3
    1.6275
3
  1.6339
3
1.6213
3
  1.6223
3
B97D3   1.6913
3
    1.6665
3
  1.6610
3
  1.6548
3
  1.6475
3
      1.6477
3
  1.6472
3
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1.6549
2
1.6619
2
1.6610
2
1.6829
2
1.6575
3
1.6401
2
1.6380
2
1.6392
3
1.6282
2
1.6195
2
  1.6349
3
1.6285
3
1.6385
2
1.6192
2
1.6458
2
1.6216
2
MP2=FULL 1.6547
2
1.6613
2
1.6610
2
1.6818
2
1.6377
2
1.6377
2
1.6352
2
1.6259
2
1.6259
2
1.6122
2
  1.6275
2
  1.6379
2
1.6157
2
1.6446
2
1.6225
3
ROMP2 1.6815
2
  1.6919
2
1.7191
2
1.6679
2
1.6679
2
1.6653
2
1.6564
2
1.6563
2
1.6441
2
  1.6574
2
  1.6677
2
1.6470
2
1.6781
2
 
MP3         1.6297
2
  1.6373
2
                   
MP3=FULL         1.6334
3
  1.6291
3
                   
MP4   1.7040
2
    1.6670
2
      1.6567
2
    1.6556
2
  1.6700
2
1.6419
2
1.6744
2
1.6449
2
MP4=FULL   1.7033
2
    1.6643
2
      1.6547
2
        1.6690
2
1.6377
2
1.6727
2
1.6393
2
B2PLYP                             1.6397
1
   
Configuration interaction CID   1.6558
2
1.6493
2
1.6775
2
1.6238
2
    1.6096
2
                 
CISD   1.6668
2
1.6580
2
1.6901
2
1.6293
2
    1.6148
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1.7053
2
1.6935
2
1.7386
2
1.6584
2
1.6584
2
1.6531
2
1.6442
2
1.6442
2
1.6277
2
  1.6428
2
  1.6590
2
1.6292
2
1.6646
2
1.6317
2
QCISD(T)         1.6656
2
            1.6512
2
  1.6678
2
1.6386
2
1.6730
2
1.6416
2
Coupled Cluster CCD   1.6604
2
1.6557
2
1.6826
2
1.6325
2
1.6325
2
1.6290
2
1.6187
2
1.6187
2
1.6094
2
  1.6176
2
  1.6304
2
1.6093
2
1.6373
2
1.6115
2
CCSD         1.6486
2
            1.6331
2
  1.6481
2
1.6222
2
1.6546
2
1.6247
2
CCSD=FULL         1.6459
2
            1.6333
2
  1.6472
2
1.6185
2
1.6531
2
1.6193
2
CCSD(T)         1.6601
2
            1.6453
2
  1.6610
2
1.6341
2
1.6674
2
1.6369
2
CCSD(T)=FULL         1.6574
2
            1.6456
2
  1.6601
2
1.6302
2
1.6655
2
1.6314
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 aug-cc-pVDZ aug-cc-pVTZ

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         1.6950
2
  1.6945
2
  1.6903
2
1.6820
2
density functional B3LYP         1.7152
2
  1.7146
2
  1.7089
2
1.7004
2
Moller Plesset perturbation MP2         1.6955
2
  1.6963
2
  1.6924
2
1.6870
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.