National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for P-Cl


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 1.8169
3
PM3 2.0000
3
PM6 2.0135
15
composite G2 2.0599
12
G3 2.0474
15
G3B3 2.0816
15
G4 2.0600
15
CBS-Q 2.0342
10
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 2.1241
14
2.2269
15
2.0392
15
2.2042
15
2.0475
15
2.0475
15
2.0494
4
2.0529
15
2.0529
14
2.0411
15
2.0348
12
2.0601
15
2.0649
15
2.0446
15
2.0368
3
2.0660
15
2.0445
14
2.0338
3
2.0369
11
ROHF         2.1393
2
                           
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
 
SVWN   2.2118
15
    2.0579
12
  2.0550
15
        2.0607
15
             
BLYP 2.1972
14
2.2867
15
2.0971
15
2.2710
15
2.0640
15
2.1129
15
2.1136
15
2.1030
10
2.1233
14
2.0964
14
    2.1243
15
2.0998
15
  2.1311
11
     
B1B95 2.1489
14
2.1848
14
2.0428
14
2.2086
14
2.0526
14
2.0552
14
2.0655
13
2.0592
14
2.0592
14
2.0411
14
    2.0675
14
2.0423
14
2.0204
3
2.0644
14
1.9984
6
2.0171
3
 
B3LYP 2.1692
14
2.2529
15
2.0672
15
2.2369
15
2.0816
15
2.0817
15
2.0819
15
2.0874
15
2.0765
3
2.0664
15
2.0636
11
2.0896
15
2.0941
15
2.0706
15
2.0482
3
2.0885
7
2.0672
14
2.0443
3
2.0652
11
B3LYPultrafine         2.0833
14
                2.0767
11
    2.0625
15
   
B3PW91 2.1282
3
2.2347
15
2.0519
15
2.2183
15
2.0647
15
2.0648
15
2.0491
10
2.0684
15
2.0553
3
2.0498
15
    2.0767
15
2.0538
15
  2.0825
11
1.9766
3
   
mPW1PW91 2.1224
3
2.2264
15
2.0394
3
2.2114
14
2.0576
15
2.0577
15
2.0575
15
2.0611
15
2.0626
14
2.0449
14
    2.0697
15
2.0427
7
  2.0754
11
     
M06-2X     2.0348
15
  2.0561
15
        1.9740
3
      1.9744
3
    1.9741
3
   
PBEPBE 2.1397
3
2.2562
14
2.0606
3
2.2211
3
2.0860
14
2.0860
14
2.0861
14
2.0916
14
2.0916
14
2.0683
14
2.0653
11
  2.0943
11
2.0732
14
2.0563
2
2.0518
1
2.0696
4
2.0405
3
 
PBEPBEultrafine         2.0904
11
                           
PBE1PBE         2.0559
15
                           
HSEh1PBE   2.2239
14
    2.0607
14
  2.0606
14
            2.0506
14
         
TPSSh         2.0433
15
  2.0429
15
    2.0338
15
      2.0359
15
         
wB97X-D     2.0275
15
  2.0354
15
  2.0351
15
  2.0368
15
    2.0402
15
2.0351
15
2.0297
15
    2.0297
15
   
B97D3   2.1079
15
    2.0531
15
      2.0540
15
              2.0451
15
   
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 2.1259
3
2.2740
15
2.0383
15
2.2547
15
2.0319
15
2.0504
15
2.0504
15
2.0338
15
2.0555
14
2.0253
15
  2.0622
15
2.0716
15
2.0074
7
2.0275
3
2.0788
7
2.0017
6
2.0251
3
2.0372
14
MP2=FULL 2.1256
3
2.2677
7
2.0338
3
2.2406
3
2.0334
15
2.0346
10
2.0343
10
2.0539
15
2.0442
3
1.9963
6
    2.0684
7
1.9993
6
2.0237
3
2.0763
5
1.9784
4
2.0223
2
2.0165
9
MP3         2.0546
14
  2.0340
15
                       
MP3=FULL         2.0333
15
  2.0332
15
                       
MP4   2.2830
3
    2.0607
7
    2.0576
1
2.0614
3
        2.0599
6
         
B2PLYP         2.0488
15
        1.9771
3
      2.0360
15
    1.9774
3
   
B2PLYP=FULLultrafine         2.0703
11
                           
Configuration interaction CID   2.2692
3
2.0398
3
2.2447
3
2.0335
10
    2.0490
4
                     
CISD   2.2796
3
2.0430
3
2.2545
3
2.0349
10
    2.0518
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   2.2935
15
2.0512
3
2.2818
3
2.0488
12
2.0579
3
2.0543
4
2.0635
7
2.0638
15
2.0107
6
    2.0807
4
2.0119
6
    1.9754
3
   
QCISD(T)         2.0605
4
    2.0605
1
        2.0887
3
2.0529
3
  2.0931
3
2.0504
3
   
Coupled Cluster CCD   2.2756
3
2.0434
3
2.2509
3
2.0384
15
2.0499
3
2.0469
3
2.0530
4
2.0533
3
2.0402
3
    2.0754
3
2.0425
3
  2.0795
3
2.0392
3
   
CCSD         2.0146
9
    2.0546
1
  1.9753
3
      1.9756
3
    1.9751
3
   
CCSD=FULL         1.9772
3
        2.0483
3
      1.9740
3
    1.9727
3
   
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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 2.2111
15
2.0693
15
2.2106
15
2.0689
15
2.2141
15
2.2180
15
density functional B1B95 2.2415
11
2.0894
12
       
B3LYP 2.2555
15
2.1042
15
2.2523
15
2.1026
15
2.2561
15
2.2539
15
Moller Plesset perturbation MP2 2.2643
15
2.0773
15
2.2630
15
2.0759
15
2.2595
15
2.2637
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.