return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for P-B


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 AM1 1.5129
2
PM3 1.5208
2
PM6 1.7322
2
composite G2 1.6849
2
G3 1.6849
2
G3B3 1.7089
2
G4 1.7047
2
CBS-Q 1.6868
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.6044
2
1.7149
2
1.6845
2
1.7258
2
1.6837
2
1.6837
2
1.6852
2
1.6802
2
1.6802
2
1.6819
2
  1.6837
2
1.6363
1
1.6936
2
1.6821
2
1.6786
2
1.6953
2
1.6823
2
1.6788
2
ROHF   1.7532
1
1.7223
1
1.7653
1
1.7218
1
1.7218
1
1.7229
1
1.7184
1
1.7184
1
    1.7200
1
  1.7288
1
1.7182
1
1.7152
1
1.7313
1
1.7186
1
1.7155
1
density functional LSDA 1.6432
2
1.7054
2
1.7054
2
1.7400
2
1.7086
2
1.7086
2
1.7087
2
1.7003
2
1.7003
2
1.7030
2
  1.7029
2
  1.7154
2
1.6988
2
  1.7149
2
1.6985
2
 
BLYP 1.6592
2
1.7482
2
1.7238
2
1.7611
2
1.7280
2
1.7280
2
1.7292
2
1.7214
2
1.7214
2
1.7226
2
  1.7229
2
  1.7339
2
1.7182
2
  1.7339
2
1.7182
2
 
B1B95 1.6325
2
  1.7003
2
1.7378
2
1.7027
2
1.7027
2
1.7034
2
1.6977
2
1.6977
2
1.6996
2
  1.6995
2
  1.7106
2
1.6968
2
  1.7108
2
1.6968
2
 
B3LYP 1.6405
2
1.7330
2
1.7071
2
1.7453
2
1.7103
2
1.7103
2
1.7113
2
1.7043
2
1.7043
2
1.7055
2
  1.7062
2
1.6607
1
1.7171
2
1.7021
2
1.6988
2
1.7172
2
1.7021
2
1.6989
2
B3LYPultrafine   1.7330
2
    1.7103
2
1.7103
2
1.7113
2
1.7043
2
      1.7062
2
  1.7171
2
1.7021
2
  1.7172
2
1.7021
2
 
B3PW91 1.6368
2
1.7312
2
1.7054
2
1.7412
2
1.7069
2
1.7069
2
1.7074
2
1.7007
2
1.7007
2
1.7028
2
  1.7035
2
  1.7141
2
1.6999
2
  1.7141
2
1.6997
2
 
mPW1PW91 1.6324
2
1.7283
2
1.7020
2
1.7381
2
1.7032
2
1.7032
2
1.7038
2
1.6975
2
1.6975
2
1.6994
2
  1.7003
2
  1.7106
2
1.6968
2
  1.7109
2
1.6968
2
 
M06-2X 1.6235
2
1.7197
2
1.6928
2
1.7300
2
1.6958
2
1.6958
2
1.6966
2
1.6903
2
1.6903
2
1.6917
2
  1.6925
2
  1.7032
2
1.6897
2
  1.7035
2
1.6893
2
 
PBEPBE 1.6524
2
1.7441
2
1.7200
2
1.7546
2
1.7222
2
1.7222
2
1.7228
2
1.7160
2
1.7160
2
1.7179
2
  1.7184
2
1.6720
1
1.7284
2
1.7143
2
  1.7282
2
1.7143
2
 
PBEPBEultrafine   1.7440
2
    1.7222
2
1.7222
2
1.7228
2
1.7159
2
      1.7182
2
  1.7285
2
1.7143
2
  1.7285
2
1.7143
2
 
PBE1PBE 1.6320
2
  1.7029
2
1.7390
2
1.7041
2
1.7041
2
1.7047
2
1.6986
2
1.6986
2
1.7005
2
  1.7013
2
  1.7114
2
1.6981
2
  1.7117
2
1.6981
2
 
HSEh1PBE 1.6327
2
1.7295
2
1.7033
2
1.7397
2
1.7046
2
1.7046
2
1.7053
2
1.6991
2
1.6991
2
1.7010
2
  1.7018
2
  1.7120
2
1.6984
2
  1.7123
2
1.6984
2
 
TPSSh 1.6410
2
1.7400
2
1.7128
2
1.7476
2
1.7122
2
1.7122
2
1.7127
2
1.7065
2
1.7065
2
1.7084
2
  1.7094
2
  1.7199
2
1.7054
2
1.7025
2
1.7200
2
1.7054
2
1.7027
2
wB97X-D 1.6300
2
1.7241
2
1.6981
2
1.7344
2
1.6995
2
1.6995
2
1.7000
2
1.6941
2
1.6941
2
1.6957
2
  1.6962
2
  1.7084
2
1.6930
2
1.6893
2
1.7086
2
1.6929
2
1.6894
2
B97D3                     1.6713
1
               
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.6335
2
1.7444
2
1.7130
2
1.7522
2
1.7073
2
1.7073
2
1.7088
2
1.7088
2
1.7088
2
1.7059
2
  1.7090
2
1.6951
1
1.7252
2
1.7059
2
1.6996
2
1.7278
2
1.7065
2
1.7000
2
MP2=FULL 1.6332
2
1.7443
2
1.7123
2
1.7521
2
1.7052
2
1.7052
2
1.7066
2
1.7078
2
1.7078
2
1.6991
2
  1.7081
2
  1.7237
2
1.6990
2
1.6947
2
1.7257
2
1.6963
2
1.6946
2
ROMP2 1.6883
1
  1.7531
1
1.7996
1
1.7463
1
1.7463
1
1.7477
1
1.7459
1
1.7459
1
1.7491
1
  1.7482
1
  1.7675
1
1.7487
1
  1.7709
1
   
MP3         1.6931
2
  1.6944
2
        1.6950
2
  1.7136
2
1.6913
2
       
MP3=FULL   1.7298
2
1.6966
2
1.7409
2
1.6911
2
1.6911
2
1.6924
2
1.6940
2
1.6940
2
1.6855
2
  1.6943
2
  1.7122
2
1.6841
2
  1.7145
2
1.6815
2
 
MP4   1.7661
2
    1.7246
2
      1.7275
2
    1.7270
2
  1.7442
2
1.7219
2
  1.7466
2
1.7225
2
 
MP4=FULL   1.7661
2
    1.7224
2
      1.7265
2
        1.7426
2
1.7140
2
  1.7443
2
1.7106
2
 
B2PLYP 1.6472
2
1.7461
2
1.7160
2
1.7575
2
1.7164
2
1.7164
2
1.7178
2
1.7130
2
1.7130
2
1.7140
2
  1.7151
2
  1.7283
2
1.7122
2
  1.7295
2
1.7125
2
 
B2PLYP=FULL 1.6472
2
1.7460
2
1.7158
2
1.7575
2
1.7156
2
1.7156
2
1.7170
2
1.7127
2
1.7127
2
1.7116
2
  1.7148
2
  1.7277
2
1.7098
2
  1.7287
2
1.7089
2
 
B2PLYP=FULLultrafine 1.6472
2
1.7461
2
1.7158
2
1.7575
2
1.7156
2
1.7156
2
1.7170
2
1.7127
2
1.7127
2
1.7116
2
  1.7148
2
  1.7278
2
1.7098
2
  1.7288
2
1.7089
2
 
Configuration interaction CID   1.7342
2
1.6984
2
1.7461
2
1.6936
2
    1.6943
2
                     
CISD   1.7437
2
1.7053
2
1.7563
2
1.7003
2
    1.7007
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.7615
2
1.7218
2
1.7759
2
1.7168
2
1.7168
2
1.7180
2
1.7169
2
1.7169
2
1.7137
2
  1.7182
2
  1.7375
2
1.7121
2
  1.7390
2
1.7123
2
 
QCISD(T)         1.7262
2
    1.7271
2
      1.7289
2
  1.7492
2
1.7248
2
  1.7514
2
1.7254
2
 
QCISD(T)=FULL         1.7236
2
  1.7249
2
            1.7472
2
1.7160
2
1.7111
2
1.7487
2
1.7121
2
1.7110
2
QCISD(TQ)         1.7244
2
  1.7258
2
            1.7491
2
1.7247
2
1.7166
2
1.7516
2
1.7253
2
1.7170
2
QCISD(TQ)=FULL         1.7219
2
  1.7232
2
            1.7471
2
1.7156
2
1.7104
2
1.7489
2
1.7117
2
1.7102
2
Coupled Cluster CCD   1.7414
2
1.7065
2
1.7528
2
1.7009
2
1.7009
2
1.7021
2
1.7022
2
1.7022
2
1.6985
2
  1.7025
2
  1.7209
2
1.6969
2
  1.7229
2
1.6973
2
 
CCSD         1.7129
2
        1.7115
2
  1.7148
2
  1.7344
2
1.7100
2
1.7022
2
1.7364
2
1.7104
2
1.7025
2
CCSD=FULL         1.7103
2
        1.7035
2
  1.7135
2
  1.7323
2
1.7014
2
1.6960
2
1.7338
2
1.6977
2
1.6958
2
CCSD(T)         1.7220
2
1.7220
2
  1.7231
2
      1.7250
2
  1.7450
2
1.7215
2
1.7139
2
1.7476
2
1.7221
2
1.7144
2
CCSD(T)=FULL         1.7194
2
            1.7238
2
  1.7431
2
1.7128
2
1.7080
2
1.7449
2
1.7092
2
1.7079
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         1.7544
2
1.7228
2
1.7437
2
1.6986
2
1.7261
2
1.7223
2
density functional B3LYP         1.7809
2
1.7508
2
1.7721
2
1.7311
2
1.7511
2
1.7432
2
wB97X-D         1.7705
2
1.7431
2
1.7598
2
1.7222
2
1.7422
2
1.7317
2
Moller Plesset perturbation MP2         1.7847
2
1.7453
2
1.7700
2
1.7252
2
1.7564
2
1.7527
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.