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III.G.1.a.

Comparison of levels of theory for F-Na


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 PM6 2.1098
3
composite G2 2.0964
3
G3 2.0964
3
G3B3 2.0836
3
G4 2.0906
3
CBS-Q 2.1071
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 1.8842
3
2.0633
3
2.0163
3
2.1318
3
2.0964
6
2.0964
3
2.1455
3
2.1284
3
2.1284
3
2.0885
3
1.9224
1
2.1785
3
2.1241
3
2.2627
2
2.1393
3
2.2436
2
2.1406
3
2.1368
3
density functional LSDA 1.8636
3
1.9934
3
1.9767
3
2.0799
3
2.0408
3
2.0408
3
2.0920
3
2.0642
3
2.0642
3
2.0245
3
    2.0613
3
2.0947
3
2.1715
2
2.0917
3
2.1725
2
1.9844
1
SVWN   2.0412
3
    1.9019
2
  2.0922
3
                     
BLYP 1.8955
3
2.0929
3
2.0250
3
2.1430
3
2.1017
3
2.1017
3
2.1761
3
2.1287
3
2.1288
3
2.0817
3
    2.2217
2
2.2579
2
  1.9636
1
   
B1B95 1.8873
3
1.8788
2
1.8512
2
2.1325
3
2.1008
3
2.1015
3
2.1685
3
2.1271
3
2.1271
3
1.9230
2
    2.1247
3
2.1510
3
    2.5012
1
 
B3LYP 1.8861
3
2.0695
3
2.0076
3
2.1217
3
2.0836
3
2.0836
3
2.1500
3
2.1115
3
2.2083
2
2.0684
3
1.9336
1
2.1672
3
2.1041
3
2.2406
2
2.1374
3
2.2532
2
2.1411
3
2.1345
3
B3LYPultrafine         2.0826
3
                      2.1206
3
 
B3PW91 1.9524
2
2.0929
3
2.0340
3
2.1479
3
2.1063
3
2.1063
3
2.1787
3
2.1374
3
2.2454
2
2.0913
3
    2.2498
2
2.2818
2
  1.9450
1
   
mPW1PW91 1.9493
2
2.0787
3
2.1197
2
2.1341
3
2.0947
3
2.0947
3
2.1625
3
2.1246
3
2.1247
3
2.0806
3
    2.2319
2
2.2631
2
  1.9403
1
   
M06-2X         2.0722
3
                         
PBEPBE 1.9532
2
2.0930
3
2.1248
2
2.2428
2
2.1012
3
2.1012
3
2.1714
3
2.1261
3
2.1261
3
2.0827
3
1.9476
1
  2.1216
3
2.1546
3
2.2542
2
    2.2509
2
PBEPBEultrafine         1.9065
1
                         
PBE1PBE         2.0860
3
                         
HSEh1PBE         2.0848
3
                         
TPSSh         1.9468
3
  1.9644
3
            1.9674
3
       
Moller Plesset perturbation MP2 1.9384
2
2.0926
3
2.0432
3
2.1602
3
2.0732
4
2.1277
3
2.2032
3
2.1571
3
2.1571
3
2.2357
2
  2.2299
3
2.1577
3
2.1965
3
2.2111
3
2.2095
3
2.2149
3
1.9993
1
MP2=FULL 1.9415
2
2.0730
3
2.1065
2
2.2553
2
2.0477
4
2.0991
3
2.1614
3
2.1262
3
2.2257
2
2.1629
2
    2.2391
2
2.1442
3
2.1359
3
1.9493
1
   
MP3         2.1235
3
  1.9668
3
                     
MP3=FULL         1.9458
3
  1.9572
3
                     
MP4   2.1960
2
    2.1306
3
    1.9485
1
2.2655
2
        2.2087
3
       
B2PLYP         2.0920
3
                1.9779
3
       
Configuration interaction CID   2.1876
2
2.1372
2
2.2677
2
2.1235
3
    2.1540
3
                   
CISD   2.1893
2
2.1379
2
2.2680
2
2.1245
3
    2.2621
2
                   
Quadratic configuration interaction QCISD   2.0946
3
2.1409
2
2.2710
2
2.1285
3
2.2327
2
2.2007
3
2.1584
3
2.1584
3
2.2391
2
    2.1592
3
2.2046
3
       
QCISD(T)         2.1280
3
    1.9458
1
        2.2717
2
2.3192
2
  2.3223
2
2.5675
1
 
Coupled Cluster CCD   2.1886
2
2.1380
2
2.2693
2
2.1256
3
2.2309
2
2.3055
2
2.1564
3
2.2641
2
2.2377
2
    2.1566
3
2.3166
2
  2.3131
2
2.5592
1
 
CCSD         2.1267
3
    1.9430
1
                   
CCSD(T)   1.8987
1
    1.9194
1
1.9194
1
1.9792
1
1.9454
1
1.9454
1
  1.9825
1
  2.1586
3
2.2057
3
2.0788
1
2.2097
3
2.2154
3
 
CCSD(T)=FULL         2.1973
2
                  1.9983
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 2.2328
3
2.1935
3
2.1677
3
2.1251
3
2.1703
3
2.1872
3
density functional B1B95 1.9934
1
1.9720
1
       
B3LYP 2.2277
3
2.2947
2
2.3174
2
2.2624
2
2.1702
3
2.1640
3
Moller Plesset perturbation MP2 2.2460
3
2.2039
3
2.1882
3
2.1455
3
2.1819
3
2.2200
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.