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Comparison of levels of theory for O-Ga


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 PM6 1.6213
1
composite G2 1.8014
1
G3 1.7932
1
G3B3 1.7373
1
G4 1.7286
1
CBS-Q 1.8055
1

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 1.4941
1
1.7316
1
1.7858
1
1.8193
1
1.8018
1
1.8014
1
1.8082
1
1.7937
1
1.7937
1
1.7858
1
1.7989
1
1.8027
1
1.7869
1
1.7845
1
1.8084
1
1.7892
1
1.7855
1
ROHF   1.7316
1
1.7858
1
1.8193
1
1.8014
1
1.8014
1
1.8082
1
1.7937
1
1.7937
1
  1.7989
1
1.8027
1
1.7869
1
1.7845
1
1.8084
1
1.7892
1
1.7855
1
density functional LSDA 1.3760
1
1.6984
1
1.6984
1
1.7066
1
1.6866
1
1.6866
1
1.6920
1
1.6802
1
1.6802
1
1.6879
1
1.6837
1
1.6934
1
1.6762
1
  1.6937
1
1.6741
1
 
SVWN   1.6339
1
    1.6866
1
1.6866
1
1.6920
1
1.6802
1
1.6802
1
1.6879
1
  1.6934
1
1.6762
1
  1.6937
1
1.6741
1
 
BLYP         1.7462
1
                       
B1B95 1.4041
1
1.7254
1
1.7254
1
1.7393
1
1.7163
1
1.7163
1
1.7216
1
1.7108
1
1.7108
1
1.7138
1
1.7143
1
1.7232
1
1.7060
1
  1.7232
1
1.7054
1
 
B3LYP 1.3971
1
1.6679
1
1.7360
1
1.7491
1
1.7294
1
1.7294
1
1.7364
1
1.7226
1
1.7226
1
1.7260
1
1.7283
1
1.7349
1
1.7191
1
1.7153
1
1.7376
1
1.7192
1
1.7156
1
B3LYPultrafine         1.7300
1
            1.7356
1
1.7192
1
  1.7385
1
1.7193
1
 
mPW1PW91 1.4011
1
1.6639
1
1.7266
1
1.7385
1
1.7155
1
1.7155
1
1.7204
1
1.7094
1
1.7094
1
1.7128
1
1.7132
1
1.7226
1
1.7049
1
  1.7217
1
1.7042
1
 
M06-2X 1.4217
1
1.6684
1
1.7228
1
1.7399
1
1.7138
1
1.7138
1
1.7192
1
1.7122
1
1.7122
1
1.7129
1
1.7188
1
1.7194
1
1.7103
1
  1.7203
1
1.7111
1
 
PBEPBE   1.6636
1
1.7313
1
1.7383
1
1.7207
1
1.7207
1
1.7264
1
1.7136
1
1.7136
1
1.7176
1
1.7179
1
1.7259
1
1.7095
1
  1.7271
1
1.7089
1
 
PBEPBEultrafine         1.7211
1
            1.7265
1
1.7095
1
  1.7277
1
1.7088
1
 
PBE1PBE 1.4001
1
1.7267
1
1.7267
1
1.7383
1
1.7149
1
1.7149
1
1.7199
1
1.7087
1
1.7087
1
1.7122
1
1.7127
1
1.7221
1
1.7040
1
  1.7211
1
1.7034
1
 
HSEh1PBE 1.3992
1
1.6635
1
1.7281
1
1.7403
1
1.7180
1
1.7180
1
1.7232
1
1.7118
1
1.7118
1
1.7154
1
1.7163
1
1.7253
1
1.7075
1
  1.7249
1
1.7068
1
 
TPSSh                   1.7145
1
             
wB97X-D     1.7383
1
  1.7418
1
  1.7472
1
  1.7354
1
  1.7408
1
1.7472
1
1.7320
1
    1.7334
1
 
B97D3   1.6768
1
    1.7387
1
      1.7313
1
            1.7284
1
 
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 1.6671
1
1.7057
1
1.7524
1
1.8072
1
1.7762
1
1.7762
1
1.7837
1
1.7844
1
1.7844
1
1.7848
1
1.7118
1
1.7394
1
1.7014
1
1.6805
1
1.7293
1
1.6964
1
1.6756
1
MP2=FULL 1.6649
1
1.7033
1
1.7538
1
1.7802
1
1.7159
1
1.7159
1
1.7189
1
1.7079
1
1.7079
1
1.7198
1
1.7119
1
1.7389
1
1.6978
1
1.6653
1
1.7259
1
1.6799
1
1.6484
1
ROMP2 1.6702
1
1.7640
1
1.7640
1
      1.8011
1
1.8000
1
1.8000
1
1.7988
1
1.7361
1
1.7579
1
1.7254
1
  1.7570
1
   
MP3         1.7925
1
  1.8009
1
                   
MP4   1.7106
1
    1.7850
1
      1.7904
1
  1.7173
1
1.7470
1
1.7056
1
  1.7408
1
1.7023
1
 
MP4=FULL   1.7074
1
    1.7291
1
      1.7128
1
    1.7464
1
1.7012
1
  1.7375
1
1.6884
1
 
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   1.6989
1
1.7466
1
1.7890
1
1.7686
1
1.7686
1
1.7742
1
1.7730
1
1.7730
1
1.7755
1
1.7184
1
1.7380
1
1.7091
1
  1.7354
1
1.7073
1
 
QCISD(T)         1.7683
1
          1.7141
1
1.7365
1
1.7042
1
  1.7317
1
1.7020
1
 
Coupled Cluster CCSD         1.7682
1
          1.7183
1
1.7370
1
1.7087
1
1.6974
1
1.7351
1
1.7067
1
 
CCSD=FULL         1.7257
1
          1.7199
1
1.7368
1
1.7071
1
1.6899
1
1.7333
1
1.7001
1
1.6827
1
CCSD(T)         1.7692
1
          1.7160
1
1.7370
1
1.7060
1
1.6945
1
1.7339
1
1.7042
1
1.6916
1
CCSD(T)=FULL         1.7259
1
          1.7178
1
1.7368
1
1.7045
1
  1.7320
1
1.6974
1
1.6801
1
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 1.8100
1
  1.8106
1
  1.7864
1
1.8510
1
density functional B3LYP 1.7503
1
  1.7511
1
  1.7077
1
1.7614
1
Moller Plesset perturbation MP2 1.7498
1
  1.7479
1
  1.7611
1
1.8208
1
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.