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Comparison of levels of theory for C-P


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 1.6092
12
PM3 1.7068
12
PM6 1.7389
15
composite G2 1.7372
14
G3 1.7291
15
G3B3 1.7407
15
G4 1.7449
14
CBS-Q 1.7300
15

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z
hartree fock HF 1.7571
13
1.7758
15
1.7302
14
1.7760
15
1.7290
15
1.7286
15
1.7253
13
1.7256
15
1.7341
14
1.7236
15
1.6672
3
1.7332
15
1.7009
15
1.7346
15
1.7256
15
1.6421
7
1.7368
15
1.7343
14
1.6423
7
1.5765
2
1.6446
1
ROHF   1.5661
1
1.5249
1
  1.5522
2
1.5241
1
1.5252
1
1.5216
1
          1.5330
1
1.5221
1
           
density functional LSDA 1.7515
15
1.6550
7
1.7233
15
1.7707
15
1.7286
15
1.7281
15
1.7285
15
1.7223
15
1.7228
15
1.7202
15
  1.7960
9
  1.7339
15
1.7199
15
1.5961
1
1.7338
15
1.7378
12
1.5944
1
1.6561
1
1.6562
1
BLYP 1.8068
13
1.8056
15
1.7542
15
1.8068
15
1.7581
15
1.7600
15
1.7610
15
1.7554
15
1.7685
14
1.7646
14
  1.8368
9
  1.7653
15
1.7530
15
  1.8086
7
1.8258
5
  1.6777
1
1.6779
1
B1B95 1.7351
15
  1.7248
15
1.7728
15
1.7296
15
1.7300
15
1.7300
15
1.7257
15
1.7259
15
1.7236
15
  1.8031
9
  1.7346
15
1.7238
15
1.5679
2
1.7350
15
1.7355
14
1.5675
2
1.6544
1
1.6547
1
B3LYP 1.7619
14
1.7857
15
1.7356
15
1.7867
15
1.7418
15
1.7414
15
1.7422
15
1.7370
15
1.7574
12
1.7342
15
1.8625
1
1.7428
15
1.7121
15
1.7467
15
1.7351
15
1.6811
5
1.7475
15
1.7477
14
1.6811
5
1.5978
2
1.6629
1
B3LYPultrafine   1.8795
8
    1.7545
14
1.8329
8
1.8390
9
1.8289
8
      1.8366
8
  1.8199
9
1.8154
10
  1.8211
9
1.7344
15
  1.6626
1
1.6629
1
B3PW91 1.7664
12
1.7923
14
1.7309
15
1.7926
14
1.7363
15
1.7358
15
1.7361
15
1.7313
15
1.7513
12
1.7294
15
  1.8113
9
  1.7409
15
1.7298
15
  1.7567
8
1.7581
8
  1.6596
1
1.6598
1
mPW1PW91 1.7526
13
1.7754
15
1.7459
12
1.7883
14
1.7324
15
1.7320
15
1.7323
15
1.7276
15
1.7403
14
1.7380
14
  1.8075
9
  1.7368
15
1.7263
15
  1.7909
11
1.7990
9
  1.6567
1
1.6570
1
M06-2X 1.8115
9
1.8434
9
1.7251
15
1.8431
9
1.7305
15
1.8048
9
1.8058
9
1.8018
9
1.8019
9
1.7779
11
  1.8073
9
  1.8086
9
1.7796
11
  1.8098
9
1.7796
11
  1.6543
1
1.6546
1
PBEPBE 1.7817
12
1.8065
14
1.7633
12
1.8150
12
1.7618
14
1.7614
14
1.7618
14
1.7569
14
1.7572
14
1.7545
14
1.6950
3
1.8228
9
1.7269
15
1.7662
14
1.7551
14
1.5856
2
1.8006
10
1.7761
12
1.5849
2
1.6732
1
1.6733
1
PBEPBEultrafine   1.8842
8
    1.8020
11
1.8371
8
1.8381
8
1.8328
8
      1.8401
8
  1.8246
9
1.8142
9
  1.8256
9
1.8142
9
  1.6732
1
1.6733
1
PBE1PBE 1.8161
9
  1.7960
9
1.8466
9
1.7322
15
1.8044
9
1.8046
9
1.7998
9
1.8001
9
1.7975
9
  1.8070
9
  1.8078
9
1.7985
9
  1.8091
9
1.7986
9
  1.6576
1
1.6579
1
HSEh1PBE 1.8174
9
1.7823
14
1.7962
9
1.8476
9
1.7459
14
1.8045
9
1.7405
14
1.8005
9
1.8008
9
1.7980
9
  1.8077
9
  1.8087
9
1.7346
14
  1.8099
9
1.7993
9
  1.6580
1
1.6582
1
TPSSh 1.8635
3
1.8801
8
1.8230
8
1.8784
8
1.7406
15
1.8310
8
1.7406
15
1.8269
8
1.8444
3
1.6936
10
  1.8347
8
  1.8356
8
1.7344
15
1.7967
1
1.8369
8
1.8253
8
1.7966
1
1.6641
1
1.6645
1
wB97X-D 1.8527
3
1.8894
3
1.6881
10
1.8868
3
1.6905
10
1.8403
3
1.6900
10
1.8355
3
1.6861
10
1.8323
3
  1.6898
10
  1.6907
10
1.6839
10
1.7893
1
1.8437
3
1.6839
10
1.7891
1
   
B97D3 1.8828
2
1.7360
9
1.8761
2
1.9292
2
1.7102
9
1.8779
2
1.6966
9
1.8723
2
1.7063
9
1.8699
2
1.7181
15
1.8801
2
  1.8814
2
1.6897
9
  1.8824
2
1.7080
8
     
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2 1.7939
12
1.7982
15
1.7369
15
1.8012
15
1.7482
15
1.7343
15
1.7347
15
1.7447
15
1.7306
15
1.7374
15
  1.7393
15
1.7242
15
1.7467
15
1.7297
15
1.6397
4
1.7503
15
1.7300
15
1.6534
3
1.5785
3
1.6695
1
MP2=FULL 1.7934
12
1.7982
15
1.7562
12
1.8215
12
1.7320
15
1.7318
15
1.7324
15
1.7289
15
1.7500
12
1.7362
14
  1.8085
9
  1.7447
15
1.7384
14
1.6284
5
1.7568
12
1.7606
12
1.6809
3
1.5724
3
1.6629
1
MP3         1.7442
14
  1.7394
15
        1.8293
8
  1.8339
8
1.8191
8
        1.6640
1
1.6650
1
MP3=FULL   1.8432
4
1.7833
4
1.8482
4
1.7089
12
1.7800
4
1.7392
15
1.7774
4
1.7777
4
1.7715
4
  1.8286
8
  1.8313
8
1.8123
8
  1.7978
4
1.7734
4
  1.6584
1
1.6590
1
MP4 1.6790
1
1.8297
12
    1.7557
14
    1.6609
4
1.7609
12
    1.8190
9
  1.8228
9
1.7389
13
  1.8282
9
1.8085
9
  1.6778
1
1.6786
1
MP4=FULL   1.8726
9
    1.8085
9
      1.8058
9
        1.8202
9
1.8007
9
  1.8247
9
1.7408
4
  1.6718
1
1.6722
1
B2PLYP 1.8312
9
1.8589
9
1.8024
9
1.8605
9
1.7375
15
1.8088
9
1.8101
9
1.8052
9
1.8055
9
1.7840
11
  1.8139
9
  1.8158
9
1.7311
15
  1.8184
9
1.7860
11
  1.6657
1
1.6661
1
B2PLYP=FULL 1.8310
9
1.8588
9
1.8022
9
1.8603
9
1.8087
9
1.8079
9
1.8093
9
1.8047
9
1.8050
9
1.8004
9
  1.8136
9
  1.8150
9
1.8026
9
  1.8173
9
1.8026
9
  1.6639
1
1.6644
1
B2PLYP=FULLultrafine 1.8219
4
1.8378
4
1.7822
4
1.8414
4
1.7818
6
1.7861
4
1.7876
4
1.7821
4
1.7824
4
1.7777
4
  1.7906
4
  1.7928
4
1.7797
4
  1.7960
4
1.7798
4
     
Configuration interaction CID   1.8073
12
1.7476
12
1.8101
12
1.7277
15
    1.7234
15
                      1.6540
1
1.6547
1
CISD   1.7906
13
1.7488
12
1.8204
11
1.7295
15
1.5379
1
  1.7445
12
                      1.6560
1
1.6566
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z
Quadratic configuration interaction QCISD 1.6831
1
1.8013
15
1.7588
12
1.8205
12
1.7386
15
1.7575
12
1.7390
15
1.7353
15
1.7353
15
1.7444
14
  1.8157
9
  1.7513
15
1.7333
15
  1.8241
9
1.7853
11
  1.6141
2
1.6687
1
QCISD(T)         1.7649
13
    1.7448
9
      1.8201
9
  1.7758
12
1.7590
12
  1.7912
11
1.7707
11
  1.6770
1
1.6777
1
QCISD(T)=FULL         1.8250
8
  1.8254
8
            1.8371
8
1.8167
8
1.7888
1
1.8414
8
1.8456
7
     
QCISD(TQ)         1.8606
3
                               
Coupled Cluster CCD 1.6827
1
1.8182
12
1.7556
12
1.8220
12
1.7337
15
1.7540
12
1.7546
12
1.7299
15
1.7508
12
1.7488
12
  1.8134
9
  1.7599
14
1.7499
12
  1.7708
12
1.7502
12
  1.6632
1
1.6639
1
CCSD         1.7589
13
    1.6624
4
  1.7581
8
  1.8152
9
  1.8194
9
1.7845
11
1.7283
2
1.8237
9
1.7848
11
1.7284
2
1.6669
1
1.6675
1
CCSD=FULL         1.7870
11
        1.7452
7
  1.8142
9
  1.8168
9
1.7779
11
1.7231
2
1.8204
9
1.7618
9
1.7841
1
1.6608
1
1.6611
1
CCSD(T)         1.7760
12
1.7470
9
1.8633
2
1.7443
9
1.8601
2
1.8592
2
  1.8198
9
  1.7754
12
1.7384
10
1.6792
3
1.7798
12
1.7591
12
1.7346
2
1.6766
1
1.6773
1
CCSD(T)=FULL         1.7905
10
            1.8430
8
  1.8212
9
1.8009
9
1.7293
2
1.8255
9
1.7827
3
1.6694
1
1.6706
1
1.6709
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z

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         1.7851
15
1.7495
15
1.7836
15
1.7448
15
1.7952
13
1.7674
15
density functional B1B95         1.7128
4
1.7140
3
       
B3LYP         1.8020
15
1.7629
15
1.7999
15
1.7597
15
1.8148
13
1.7783
15
wB97X-D         1.9023
3
1.8597
3
1.8992
3
1.8569
3
1.8859
3
1.8762
3
Moller Plesset perturbation MP2         1.8196
15
1.7627
15
1.8130
15
1.7540
15
1.8468
13
1.7961
15
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.