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III.G.1.a.

Comparison of levels of theory for P-F


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 1.5022
3
PM3 1.5341
15
PM6 1.5467
15
composite G2 1.5685
12
G3 1.5599
15
G3B3 1.5910
15
G4 1.5675
15
CBS-Q 1.5704
10
molecular mechanics DREIDING 1.4910
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 1.6165
14
1.6071
15
1.5599
15
1.6599
15
1.5555
40
1.5599
15
1.5633
15
1.5554
15
1.5554
15
1.5406
15
1.5290
12
1.5596
15
1.5880
15
1.5440
15
1.5717
4
1.5810
15
1.5432
15
1.5688
4
1.5278
12
ROHF         1.6467
2
1.5950
1
1.6055
1
1.5946
1
        1.6281
1
1.5775
1
         
density functional LSDA 1.6675
15
1.6248
15
1.5745
15
1.6909
15
1.5821
15
1.5821
15
1.5916
15
1.5836
15
1.5836
15
1.5610
15
    1.6103
15
1.5745
15
1.6033
2
1.6117
15
1.6040
3
1.6799
1
 
SVWN   1.6370
15
    1.5737
12
  1.5910
15
                       
BLYP 1.6986
14
1.6684
15
1.6110
10
1.7238
15
1.6126
15
1.6126
15
1.6252
15
1.6227
10
1.6165
15
1.5915
15
    1.6411
15
1.6067
15
  1.6351
12
     
B1B95 1.6607
15
1.6222
15
1.5759
15
1.6877
15
1.5799
15
1.5818
15
1.5895
15
1.5818
15
1.5818
15
1.5635
15
    1.6097
15
1.5706
15
1.5991
3
1.6102
14
1.6024
3
1.5948
3
 
B3LYP 1.6697
15
1.6440
15
1.5850
15
1.6981
15
1.5910
15
1.5910
15
1.6007
15
1.5924
15
1.6284
3
1.5707
15
1.5666
12
1.6002
15
1.6192
15
1.5828
15
1.6104
4
1.6460
7
1.6052
7
1.6076
4
1.5643
12
B3LYPultrafine         1.5909
15
                1.5699
11
    1.5758
15
   
B3PW91 1.6606
3
1.6422
15
1.5827
15
1.6951
15
1.5877
15
1.5877
15
1.6022
10
1.5878
15
1.6230
3
1.5682
15
    1.6156
15
1.5781
15
  1.6054
12
     
mPW1PW91 1.6343
4
1.6367
15
1.6163
3
1.6894
15
1.5831
15
1.5831
15
1.5907
15
1.5827
15
1.5828
15
1.5639
15
    1.6109
15
1.5947
7
  1.6005
12
     
M06-2X         1.5776
15
                           
PBEPBE 1.6798
3
1.6625
15
1.6393
3
1.7527
3
1.6058
15
1.6058
15
1.6166
15
1.6080
15
1.6079
15
1.5863
15
1.5827
12
  1.6325
12
1.5985
15
1.6261
3
1.6644
1
1.6156
5
1.6218
3
1.6165
1
PBEPBEultrafine         1.5954
23
                           
PBE1PBE         1.5832
15
                           
HSEh1PBE         1.5825
14
                           
TPSSh         1.6080
15
  1.6135
15
            1.6026
15
         
Moller Plesset perturbation MP2 1.6383
3
1.6352
15
1.5807
15
1.7003
15
1.5992
21
1.5914
15
1.5957
27
1.5828
15
1.5828
15
1.5740
7
  1.5933
15
1.6171
15
1.6023
13
1.6017
4
1.6485
7
1.6109
4
1.6030
3
1.5571
12
MP2=FULL 1.6383
3
1.6603
7
1.6167
3
1.7380
3
1.5969
21
1.5947
10
1.6067
10
1.5823
15
1.6181
3
1.5980
3
    1.6397
7
1.6082
9
1.5992
4
1.6385
5
1.5978
1
1.5994
2
1.5538
12
MP3         1.5839
15
  1.6011
15
                       
MP3=FULL         1.5995
15
  1.5854
12
                       
MP4   1.6937
3
    1.6193
7
    1.6236
1
1.6280
3
        1.6006
6
         
B2PLYP         1.5887
15
                1.5991
15
         
B2PLYP=FULLultrafine         1.5755
11
                           
Configuration interaction CID   1.6722
3
1.6113
3
1.7288
3
1.5838
10
    1.6079
4
                     
CISD   1.6783
3
1.6157
3
1.7349
3
1.5854
10
    1.6111
3
                     
Quadratic configuration interaction QCISD   1.6237
15
1.6246
3
1.7492
3
1.5989
12
1.6323
3
1.6433
4
1.6056
7
1.5807
15
1.6074
3
    1.6615
4
1.6077
4
        1.5935
1
QCISD(T)         1.6322
4
    1.6225
1
        1.6666
3
1.6150
3
  1.6678
3
1.6145
3
   
Coupled Cluster CCD   1.6758
3
1.6147
3
1.7338
3
1.5860
15
1.6242
3
1.6345
3
1.6136
4
1.6138
3
1.6001
3
    1.6526
4
1.6032
3
  1.6545
3
1.6011
3
   
CCSD         1.5947
10
    1.6166
1
                     
CCSD(T)   1.6770
1
    1.5120
8
1.6263
1
1.6443
1
1.6216
1
1.6216
1
  1.6074
1
  1.6627
4
1.6114
4
1.5942
1
1.6660
4
1.6124
4
  1.5970
1
CCSD(T)=FULL         1.6306
3
                  1.5914
1
       

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 1.6808
15
1.5738
15
1.6784
15
1.5741
15
1.6624
15
1.6560
15
density functional B1B95 1.7065
12
1.5943
12
       
B3LYP 1.7256
15
1.6101
15
1.7232
15
1.6120
15
1.7063
15
1.6979
15
Moller Plesset perturbation MP2 1.7398
15
1.6139
15
1.7346
15
1.6147
15
1.7162
15
1.7067
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.