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III.G.1.a.

Comparison of levels of theory for F-Li


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 1.8692
2
PM3 1.8574
3
PM6 2.0875
3
composite G2 1.7358
3
G3 1.7358
3
G3B3 1.7242
3
G4 1.7337
3
CBS-Q 1.7546
3

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
hartree fock HF 1.5666
3
1.6932
3
1.6932
3
1.7710
3
1.7358
6
1.7358
3
1.7566
3
1.7490
3
1.7490
3
1.7313
3
1.5628
1
1.7952
3
1.7712
3
1.8444
2
1.7297
3
1.8375
2
1.7388
3
1.7259
3
ROHF 1.6470
2
1.7796
2
1.7796
2
1.8708
2
1.8262
2
1.8262
2
1.8470
2
1.8441
2
1.8441
2
1.8143
2
    1.8679
2
1.8442
2
1.8172
2
1.8370
2
1.8272
2
1.8111
2
density functional LSDA 1.5779
3
1.6737
3
1.6737
3
1.7366
3
1.7044
3
1.7044
3
1.7449
3
1.7173
3
1.7173
3
1.7046
3
    1.7379
3
1.7286
3
1.7877
2
1.7328
3
1.8028
2
1.7839
2
SVWN   1.6740
3
    1.5636
2
  1.7458
3
                     
BLYP 1.6005
3
1.7015
3
1.7015
3
1.7655
3
1.7347
3
1.7347
3
1.7904
3
1.7500
3
1.7500
3
1.7332
3
    1.8549
2
1.8547
2
  1.5987
1
   
B1B95 1.5941
3
1.7037
3
1.7037
3
1.7708
3
1.7391
3
1.7397
3
1.5879
1
1.7550
3
1.7550
3
1.7390
3
    1.7710
3
1.7662
3
1.6228
1
1.6419
1
1.6267
1
1.6161
1
B3LYP 1.5842
3
1.6887
3
1.6887
3
1.7550
3
1.7242
3
1.7242
3
1.7699
3
1.7386
3
1.8282
2
1.7233
3
1.5716
1
1.7975
3
1.7546
3
1.8399
2
1.7330
3
1.8489
2
1.7452
3
1.7315
3
B3LYPultrafine         1.7246
3
                      1.7415
3
 
B3PW91 1.6699
2
1.7051
3
1.7051
3
1.7757
3
1.7423
3
1.7423
3
1.7858
3
1.7576
3
1.8539
2
1.7400
3
    1.8750
2
1.8635
2
  1.5876
1
   
mPW1PW91 1.6643
2
1.6978
3
1.7842
2
1.7676
3
1.7345
3
1.7345
3
1.7753
3
1.7493
3
1.7494
3
1.7324
3
    1.8644
2
1.8523
2
  1.5837
1
   
M06-2X         1.7255
3
                         
PBEPBE 1.6755
2
1.7052
3
1.7890
2
1.8645
2
1.7383
3
1.7383
3
1.7889
3
1.7520
3
1.7520
3
1.7365
3
1.5830
1
  1.7685
3
1.7644
3
1.8359
2
    1.8343
2
PBEPBEultrafine         1.5624
1
                         
PBE1PBE         1.7295
3
                         
HSEh1PBE         1.7288
3
                         
TPSSh         1.6560
3
  1.6704
3
            1.6643
3
       
Moller Plesset perturbation MP2 1.6481
2
1.6967
3
1.6967
3
1.7820
3
1.7018
4
1.7469
3
1.7921
3
1.7519
3
1.7519
3
1.8253
2
  1.8192
3
1.7805
3
1.8637
2
1.7572
3
1.7859
3
1.7712
3
1.5867
1
MP2=FULL 1.6483
2
1.6964
3
1.7793
2
1.8797
2
1.6975
4
1.7422
3
1.7671
3
1.7464
3
1.8360
2
1.8176
2
    1.8741
2
1.7554
3
1.7398
3
1.5836
1
1.8293
2
 
ROMP2 1.6475
2
1.7796
2
1.7796
2
1.8802
2
1.8349
2
1.8349
2
1.8828
2
1.8424
2
1.8424
2
1.8254
2
    1.8753
2
1.8634
2
1.8448
2
1.8734
2
1.8591
2
1.8434
2
MP3         1.7434
3
  1.6596
3
                     
MP3=FULL         1.6575
3
  1.6618
3
                     
MP4   1.7812
2
    1.7477
3
    1.5719
1
1.8421
2
        1.7706
3
       
B2PLYP         1.7269
3
                1.6628
3
       
Configuration interaction CID   1.7774
2
1.7774
2
1.8785
2
1.7435
3
    1.7475
3
                   
CISD   1.7782
2
1.7782
2
1.8788
2
1.7443
3
    1.8397
2
                   
Quadratic configuration interaction QCISD   1.6972
3
1.7795
2
1.8805
2
1.7467
3
1.8350
2
1.7887
3
1.7508
3
1.7509
3
1.8230
2
    1.7795
3
1.7668
3
       
QCISD(T)         1.7461
3
    1.5697
1
        1.8734
2
1.8597
2
  1.8721
2
1.8569
2
 
Coupled Cluster CCD   1.7773
2
1.7773
2
1.8792
2
1.7445
3
1.8333
2
1.8754
2
1.7487
3
1.8400
2
1.8215
2
    1.7776
3
1.8570
2
  1.8653
2
1.8493
2
 
CCSD         1.7456
3
    1.5678
1
                   
CCSD(T)   1.5327
1
    1.5695
1
1.5695
1
1.6045
1
1.5693
1
1.5693
1
  1.5874
1
  1.7789
3
1.7675
3
1.6327
1
1.7829
3
1.7676
3
 
CCSD(T)=FULL         2.0444
1
                  1.6150
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 1.9210
3
1.8694
3
1.7589
3
1.7207
3
1.8217
3
1.8177
3
density functional B1B95 1.6991
1
1.6719
1
       
B3LYP 1.9087
3
1.8666
3
1.7767
3
1.7447
3
1.8035
3
1.8021
3
Moller Plesset perturbation MP2 1.9337
3
1.8872
3
1.7782
3
1.7459
3
1.8391
3
1.8356
3
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.