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Comparison of levels of theory for Cl-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 1.8419
4
PM3 2.0230
4
PM6 2.0159
16
composite G2 2.0602
13
G3 2.0484
16
G3B3 2.0835
16
G4 2.0624
16
CBS-Q 2.0369
11
molecular mechanics DREIDING 1.8770
5

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 2.1253
15
2.2307
16
2.0404
16
2.2056
16
2.0486
16
2.0485
16
2.0525
5
2.0544
16
2.0545
15
2.0425
16
2.0363
13
2.0614
16
2.0231
16
2.0664
16
2.0459
16
2.0425
4
2.0675
16
2.0459
15
2.0401
4
2.0705
1
2.0386
12
2.0571
1
2.0578
1
2.0574
1
ROHF         2.1393
2
                            2.0705
1
2.0573
1
2.0571
1
2.0578
1
2.0574
1
density functional LSDA 2.1435
15
2.1788
14
2.0407
14
2.2031
15
2.0546
15
2.0563
14
2.0559
14
2.0577
15
2.0595
14
2.0368
14
      2.0672
14
2.0413
14
2.0235
2
2.0659
14
2.0179
3
2.0187
2
         
BLYP 2.2003
15
2.2914
16
2.1001
16
2.2737
16
2.0694
16
2.1152
16
2.1159
16
2.1090
11
2.1263
15
2.0989
15
2.1224
1
2.1622
1
2.1241
1
2.1270
16
2.1024
16
  2.1340
12
2.1394
1
  2.1431
1
2.1259
1
2.1244
1
2.1279
1
2.1263
1
B1B95 2.1511
15
2.0705
1
2.0447
15
2.2107
15
2.0543
15
2.0566
15
2.0663
14
2.0610
15
2.0610
15
2.0429
15
2.0582
1
2.0876
1
2.0594
1
2.0695
15
2.0443
15
2.0204
3
2.0664
15
2.0088
7
2.0171
3
2.0756
1
2.0607
1
2.0600
1
2.0620
1
2.0609
1
B3LYP 2.1718
15
2.2572
16
2.0695
16
2.2392
16
2.0835
16
2.0835
16
2.0837
16
2.0898
16
2.0889
4
2.0684
16
2.0656
12
2.0918
16
2.0390
16
2.0964
16
2.0727
16
2.0604
4
2.0936
8
2.0696
15
2.0573
4
2.1077
1
2.0674
12
2.0906
1
2.0941
1
2.0922
1
B3LYPultrafine   2.3217
1
    2.0851
15
2.1106
1
2.1111
1
2.1261
1
  2.0987
1
2.0883
1
2.1235
1
2.0902
1
2.1307
1
2.0790
12
  2.1295
1
2.0650
16
  2.1076
1
2.0918
1
2.0907
1
2.0936
1
2.0923
1
B3PW91 2.1450
4
2.2390
16
2.0539
16
2.2205
16
2.0665
16
2.0665
16
2.0530
11
2.0705
16
2.0669
4
2.0517
16
2.0702
1
2.1031
1
2.0724
1
2.0789
16
2.0557
16
  2.0848
12
2.0036
4
  2.0884
1
2.0730
1
2.0725
1
2.0747
1
2.0738
1
mPW1PW91 2.1383
4
2.2306
16
2.0487
4
2.2136
15
2.0591
16
2.0592
16
2.0591
16
2.0630
16
2.0646
15
2.0468
15
2.0635
1
2.0940
1
2.0658
1
2.0717
16
2.0470
8
  2.0775
12
2.0763
1
  2.0799
1
2.0666
1
2.0660
1
2.0681
1
2.0672
1
M06-2X 2.1694
1
2.2776
1
2.0444
16
2.2334
1
2.0576
16
2.0802
1
2.0803
1
2.0910
1
2.0910
1
1.9989
4
2.0646
1
2.0910
1
2.0657
1
2.1004
1
1.9995
4
  2.1020
1
1.9992
4
  2.0812
1
2.0662
1
2.0658
1
2.0672
1
2.0666
1
PBEPBE 2.1599
4
2.2611
15
2.0731
4
2.2365
4
2.0880
15
2.0880
15
2.0881
15
2.0942
15
2.0942
15
2.0706
15
2.0674
12
2.1271
1
2.0396
16
2.0977
12
2.0755
15
2.0563
2
2.0918
2
2.0769
5
2.0405
3
2.1101
1
2.0942
1
2.0930
1
2.0962
1
2.0947
1
PBEPBEultrafine   2.3298
1
    2.0925
12
2.1157
1
2.1162
1
2.1302
1
  2.1021
1
2.0914
1
2.1266
1
2.0933
1
2.1339
1
2.1070
1
  2.1315
1
2.1059
1
  2.1099
1
2.0932
1
2.0923
1
2.0953
1
2.0940
1
PBE1PBE 2.1830
1
2.0754
1
2.0754
1
2.2426
1
2.0575
16
2.0805
1
2.0804
1
2.0911
1
2.0911
1
2.0720
1
2.0612
1
2.0920
1
2.0644
1
2.0999
1
2.0753
1
  2.0990
1
2.0749
1
  2.0784
1
2.0651
1
2.0646
1
2.0666
1
2.0658
1
HSEh1PBE 2.1854
1
2.2287
15
2.0784
1
2.2466
1
2.0622
15
2.0833
1
2.0621
15
2.0945
1
2.0945
1
2.0741
1
2.0645
1
2.0961
1
2.0664
1
2.1029
1
2.0524
15
  2.1027
1
2.0771
1
  2.0807
1
2.0674
1
2.0668
1
2.0689
1
2.0680
1
TPSSh 2.2058
1
2.3180
1
2.0955
1
2.2676
1
2.0468
16
2.0992
1
2.0464
16
2.1094
1
2.1094
1
2.0371
16
2.0754
1
2.1101
1
2.0776
1
2.1193
1
2.0394
16
2.0837
1
2.1176
1
2.0911
1
2.0817
1
2.0970
1
2.0784
1
2.0776
1
2.0798
1
2.0787
1
wB97X-D 2.1808
1
2.2852
1
2.0303
16
2.2322
1
2.0380
16
2.0775
1
2.0378
16
2.0877
1
2.0400
16
2.0710
1
2.0600
1
2.0433
16
2.0635
1
2.0391
16
2.0325
16
2.0686
1
2.0985
1
2.0325
16
2.0681
1
2.0766
1
2.0646
1
2.0641
1
2.0662
1
2.0654
1
B97D3 2.2391
1
2.1228
16
2.1195
1
2.2985
1
2.0578
16
2.1272
1
2.0574
16
2.1415
1
2.0595
16
2.1138
1
2.0412
16
2.1389
1
2.1027
1
2.1457
1
2.0500
16
2.1095
1
2.1443
1
2.0794
16
2.1086
1
2.1215
1
2.1036
1
2.1025
1
2.1057
1
2.1042
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 2.1459
4
2.2806
16
2.0409
16
2.2592
16
2.0349
16
2.0523
16
2.0522
16
2.0376
16
2.0581
15
2.0285
16
2.0629
1
2.0643
16
2.0225
16
2.0742
16
2.0164
8
2.0373
4
2.0843
8
2.0128
7
2.0353
4
2.0894
1
2.0393
15
2.0688
1
2.0691
1
2.0690
1
MP2=FULL 2.1456
4
2.2818
8
2.0451
4
2.2623
4
2.0362
16
2.0386
11
2.0383
11
2.0564
16
2.0566
4
2.0065
7
2.0578
1
2.0947
1
2.0609
1
2.0737
8
2.0096
7
2.0334
4
2.0837
6
1.9968
5
2.0351
3
2.0870
1
2.0207
10
2.0571
1
2.0642
1
2.0641
1
MP3         2.0556
15
  2.0362
16
      2.0585
1
2.0870
1
2.0597
1
2.1020
1
2.0721
1
        2.0804
1
2.0637
1
2.0645
1
2.0638
1
2.0646
1
MP3=FULL   2.3256
1
2.0639
1
2.2732
1
2.0355
16
2.0684
1
2.0354
16
2.0811
1
2.0811
1
2.0634
1
2.0549
1
2.0867
1
2.0577
1
2.1006
1
2.0661
1
  2.1115
1
2.0656
1
  2.0788
1
2.0557
1
2.0546
1
2.0603
1
2.0618
1
MP4   2.2830
3
    2.0607
7
    2.0576
1
2.0614
3
          2.0599
6
                 
B2PLYP 2.2088
1
2.3459
1
2.0923
1
2.2952
1
2.0518
16
2.0974
1
2.0974
1
2.1131
1
2.1131
1
2.0050
4
2.0776
1
2.1125
1
2.0789
1
2.1228
1
2.0396
16
  2.1264
1
2.0065
4
  2.0996
1
2.0807
1
2.0805
1
2.0818
1
2.0815
1
B2PLYP=FULL 2.2086
1
2.3461
1
2.0921
1
2.2954
1
2.0969
1
2.0969
1
2.0970
1
2.1127
1
2.1127
1
2.0860
1
2.0763
1
2.1122
1
2.0780
1
2.1223
1
2.0913
1
  2.1257
1
2.0910
1
  2.0988
1
2.0783
1
2.0776
1
2.0807
1
2.0803
1
B2PLYP=FULLultrafine 2.2084
1
2.3461
1
2.0921
1
2.2951
1
2.0724
12
2.0960
1
2.0968
1
2.1129
1
2.1129
1
2.0852
1
2.0763
1
2.1118
1
2.0780
1
2.1223
1
2.0905
1
  2.1256
1
2.0907
1
  2.0986
1
2.0783
1
2.0776
1
2.0807
1
2.0804
1
Configuration interaction CID   2.2836
4
2.0455
4
2.2517
4
2.0364
11
    2.0546
5
    2.0494
1
  2.0514
1
2.0969
1
2.0642
1
        2.0758
1
2.0545
1
2.0537
1
2.0546
1
2.0538
1
CISD   2.2929
4
2.0485
4
2.2603
4
2.0379
11
    2.0586
4
    2.0503
1
  2.0524
1
2.0987
1
2.0652
1
        2.0773
1
2.0554
1
2.0545
1
2.0555
1
2.0546
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   2.2977
16
2.0580
4
2.2892
4
2.0511
13
2.0630
4
2.0592
5
2.0672
8
2.0656
16
2.0200
7
2.0638
1
2.0973
1
2.0653
1
2.0870
5
2.0213
7
  2.1221
1
2.0010
4
  2.0905
1
2.0684
1
2.0684
1
2.0684
1
2.0685
1
QCISD(T)         2.0605
4
    2.0605
1
          2.0887
3
2.0529
3
  2.0931
3
2.0504
3
           
Coupled Cluster CCD   2.2921
4
2.0500
4
2.2610
4
2.0405
16
2.0556
4
2.0531
4
2.0595
5
2.0613
4
2.0480
4
2.0585
1
2.0905
1
2.0601
1
2.0829
4
2.0501
4
  2.0883
4
2.0477
4
  2.0832
1
2.0643
1
2.0644
1
2.0643
1
2.0645
1
CCSD         2.0207
10
2.0752
1
2.0748
1
2.0718
2
2.0890
1
1.9998
4
2.0608
1
2.0937
1
2.0632
1
2.1083
1
2.0005
4
2.0631
1
2.1172
1
2.0002
4
2.0632
1
2.0864
1
2.0662
1
2.0662
1
2.0663
1
2.0664
1
CCSD=FULL         2.0013
4
        2.0526
4
2.0561
1
2.0930
1
2.0592
1
2.1067
1
1.9976
4
2.0588
1
2.1152
1
1.9963
4
2.0578
1
2.0837
1
2.0572
1
2.0552
1
2.0627
1
2.0616
1
CCSD(T)         2.0428
8
2.0515
1
  2.0594
1
          2.0865
3
2.0511
3
2.0147
1
2.0911
3
2.0486
3
           
CCSD(T)=FULL         2.0349
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ

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         2.2120
16
2.0706
16
2.2119
16
2.0703
16
2.2162
16
2.2205
16
density functional B1B95         2.2415
11
2.0894
12
       
B3LYP         2.2572
16
2.1063
16
2.2543
16
2.1047
16
2.2590
16
2.2570
16
wB97X-D         2.2502
1
2.1088
1
2.2514
1
2.1076
1
2.2674
1
2.2650
1
Moller Plesset perturbation MP2         2.2678
16
2.0793
16
2.2669
16
2.0780
16
2.2640
16
2.2685
16
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.