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III.G.1.a.

Comparison of levels of theory for Li-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 PM3 3.6170
1
PM6 2.7199
3
composite G2 3.3514
3
G3 3.3514
3
G3B3 3.1855
3
G4 3.2898
3
CBS-Q 3.3514
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 Sadlej_pVTZ
hartree fock HF 2.6323
3
3.3589
3
3.3500
3
3.3516
3
3.3517
6
3.3514
3
3.3396
3
3.3453
3
3.3453
3
3.3569
3
3.0014
1
3.3296
3
3.3622
3
3.3484
3
3.3481
3
3.3571
3
3.3475
3
3.3474
3
2.9657
1
density functional LSDA 2.5502
3
3.1649
3
3.1673
3
3.1440
3
3.1347
3
3.1347
3
3.1216
3
3.1197
3
3.1197
3
3.1158
3
    3.1290
3
3.1138
3
3.2345
2
3.1145
3
3.2365
2
3.2279
2
 
SVWN   3.1763
3
    3.1348
3
  3.1216
3
                       
BLYP 2.5900
3
3.2008
3
3.1883
3
3.2032
3
3.1906
3
3.1906
3
3.1634
3
3.1815
3
3.1815
3
3.1951
3
    3.1752
3
3.1696
3
         
B1B95 2.5902
3
3.2233
3
3.2238
3
3.1127
2
3.2053
3
3.2053
3
3.0855
2
3.0990
2
3.0990
2
3.3127
1
    3.2018
3
3.0930
2
3.2784
1
3.2717
1
3.2667
1
3.2525
1
 
B3LYP 2.5833
3
3.1987
3
3.1881
3
3.1947
3
3.1855
3
3.1855
3
3.1664
3
3.1752
3
3.1752
3
3.1853
3
  3.2194
3
3.1748
3
3.1655
3
3.1597
3
3.1596
3
3.1115
2
3.1508
3
2.8596
1
B3LYPultrafine         3.1854
3
                      3.2844
3
   
B3PW91 2.6044
3
3.2607
3
3.2514
3
3.2350
3
3.2288
3
3.2288
3
3.2178
3
3.2210
3
3.2210
3
3.2213
3
    3.2261
3
3.2151
3
         
mPW1PW91 2.6016
3
3.2567
3
3.2473
3
3.2339
3
3.2278
3
3.2278
3
3.2184
3
3.2220
3
3.2220
3
3.2213
3
    3.2265
3
3.2156
3
    2.9278
1
2.9270
1
 
M06-2X         3.1713
3
                           
PBEPBE 2.5965
3
3.2243
3
3.2132
3
3.2137
3
3.2039
3
3.2039
3
3.1909
3
3.1997
3
3.1997
3
3.2002
3
    3.1982
3
3.1899
3
3.3189
2
    3.3057
2
2.8943
1
PBE1PBE         3.2165
3
                           
HSEh1PBE         3.2161
3
                           
TPSSh         3.3436
3
  3.3409
3
            3.3400
3
         
Moller Plesset perturbation MP2 2.6221
3
3.3238
3
3.3070
3
3.3110
3
3.2189
4
3.2958
3
3.2893
3
3.2866
3
3.2866
3
3.2946
3
  3.3003
3
3.3128
3
3.2852
3
3.2860
3
3.3090
3
3.2879
3
2.9730
1
2.9451
1
MP2=FULL 2.5964
3
3.3205
3
3.2981
3
3.3059
3
3.2045
4
3.2784
3
3.2718
3
3.2578
3
3.2578
3
3.1697
3
    3.2997
3
3.1603
4
3.0707
3
2.9671
1
2.9067
1
2.8516
1
 
MP3         3.1882
2
  3.2573
2
                       
MP3=FULL         3.3347
3
  3.3343
3
                       
MP4   3.2907
3
    3.2590
3
2.9577
1
2.9605
1
  3.4019
2
      2.9745
1
2.9585
1
         
B2PLYP         3.2096
3
                3.3166
3
         
Configuration interaction CID   3.2854
3
3.2689
3
3.2706
3
3.2575
3
    3.2499
3
                     
CISD   3.2136
2
3.2058
2
3.2094
2
3.1956
2
    3.1864
2
                     
Quadratic configuration interaction QCISD 2.4631
1
3.2852
3
3.2669
3
3.2754
3
3.2572
3
3.2572
3
3.2521
3
3.2455
3
3.2455
3
3.2586
3
    3.2710
3
3.2496
3
         
QCISD(T)         3.2548
3
2.9533
1
2.9563
1
2.9405
1
2.9405
1
2.9500
1
    3.2678
3
3.2454
3
  3.2660
3
3.2466
3
   
Coupled Cluster CCD 2.4539
1
3.2854
3
3.2689
3
3.2707
3
3.2575
3
3.2575
3
3.2571
3
3.2499
3
3.2499
3
3.2604
3
    3.2760
3
3.2555
3
  3.4312
2
3.4131
2
   
CCSD         3.2586
3
2.9533
1
2.9563
1
2.9405
1
2.9405
1
2.9499
1
    2.9679
1
2.9505
1
  2.9682
1
2.9509
1
   
CCSD(T)   3.0005
1
    3.1643
2
2.9533
1
2.9563
1
2.9405
1
2.9405
1
2.9500
1
    3.2690
3
3.2464
3
2.9496
1
3.2672
3
3.2478
3
2.9492
1
 
CCSD(T)=FULL         3.1832
2
              2.9549
1
2.8956
1
  2.9410
1
2.8779
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 3.4014
2
3.4118
3
3.3729
3
3.3599
3
3.4070
3
3.3479
3
density functional B1B95 3.0514
1
3.0328
1
       
B3LYP 3.3543
3
3.3235
3
3.2865
3
3.2680
3
3.3230
3
3.1872
3
Moller Plesset perturbation MP2 3.4141
3
3.3549
3
3.3335
3
3.3033
3
3.3842
3
3.3107
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.