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Comparison of levels of theory for K-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 PM6 3.6662
1
composite G2 3.4284
1
G3 3.4305
1
G3B3 3.3345
1
G4 3.4088
1
CBS-Q 3.4284
1

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 Def2TZVPP cc-pVDZ
hartree fock HF 3.1331
1
3.5360
1
3.5302
1
3.5067
1
3.5075
1
3.5075
1
3.5156
1
3.5086
1
3.5086
1
3.4996
1
  3.5110
1
3.4306
1
 
density functional LSDA 3.0723
1
3.3167
1
3.3167
1
3.2983
1
3.2966
1
3.2966
1
3.2993
1
3.2811
1
3.2811
1
3.2761
1
  3.3048
1
   
BLYP 3.1402
1
3.3863
1
3.3803
1
3.3790
1
3.3477
1
3.3846
1
3.3885
1
3.3719
1
3.3719
1
3.3714
1
  3.3971
1
   
B1B95 3.0898
1
  3.3848
1
3.3667
1
3.3683
1
3.3683
1
3.3712
1
3.3615
1
3.3615
1
3.3587
1
  3.3765
1
   
B3LYP 3.1161
1
3.3749
1
3.3715
1
3.3653
1
3.3681
1
3.3681
1
3.3715
1
3.3582
1
3.3582
1
3.3574
1
  3.3772
1
3.3406
1
 
B3LYPultrafine         3.3672
1
                 
B3PW91 3.1202
1
3.4310
1
3.4253
1
3.4056
1
3.4038
1
3.4038
1
3.4061
1
3.3930
1
3.3930
1
3.3901
1
  3.4106
1
   
mPW1PW91 3.1139
1
3.4301
1
3.4238
1
3.4041
1
3.4023
1
3.4023
1
3.4053
1
3.3930
1
3.3930
1
3.3891
1
  3.4091
1
   
M06-2X 3.0263
1
3.3285
1
3.3254
1
3.2717
1
3.2747
1
3.2747
1
3.2769
1
3.2734
1
3.2734
1
3.2694
1
  3.2761
1
   
PBEPBE 3.1266
1
3.4052
1
3.3986
1
3.3891
1
3.3894
1
3.3894
1
3.3925
1
3.3783
1
3.3783
1
3.3756
1
  3.3999
1
3.3524
1
 
HSEh1PBE 3.1114
1
3.4154
1
3.4092
1
3.3969
1
3.3945
1
3.3945
1
3.3973
1
3.3846
1
3.3846
1
3.3823
1
  3.4026
1
   
TPSSh         3.3866
1
  3.3878
1
    3.3789
1
       
wB97X-D     3.3713
1
  3.3401
1
  3.3405
1
  3.3380
1
    3.3429
1
  3.3405
1
B97D3   3.3880
1
    3.3845
1
  3.3854
1
  3.3766
1
  3.3764
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 Def2TZVPP cc-pVDZ
Moller Plesset perturbation MP2 3.1311
1
3.5196
1
3.5052
1
3.5009
1
3.3564
1
3.3928
1
3.3976
1
3.3298
1
3.3456
1
3.2689
1
  3.4826
1
3.4168
1
 
MP2=FULL 3.1147
1
3.5144
1
3.4835
1
3.4995
1
3.3902
1
3.3902
1
3.3948
1
3.3366
1
3.3366
1
3.2510
1
  3.4612
1
   
MP3         3.3725
1
  3.3441
1
             
MP3=FULL         3.3427
1
  3.3444
1
             
MP4   3.4897
1
    3.3671
1
      3.3313
1
         
Configuration interaction CID   3.4769
1
3.4533
1
3.4711
1
3.3685
1
    3.3593
1
           
CISD   3.4862
1
3.4567
1
3.4806
1
3.3732
1
    3.3591
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 Def2TZVPP cc-pVDZ
Quadratic configuration interaction QCISD   3.4862
1
3.4568
1
3.4809
1
3.3712
1
3.3712
1
3.3755
1
3.3423
1
3.3423
1
3.2556
1
  3.4613
1
   
QCISD(T)         3.3695
1
            3.4611
1
   
Coupled Cluster CCD   3.4769
1
3.4533
1
3.4713
1
3.3387
1
3.3643
1
3.3679
1
3.3357
1
  3.2638
1
  3.4438
1
   
CCSD         3.3713
1
                 
CCSD(T)         3.3698
1
            3.4611
1
   
CCSD(T)=FULL         3.3678
1
            3.4468
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 Def2TZVPP cc-pVDZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         3.5477
1
  3.5240
1
  3.5250
1
3.5169
1
density functional B3LYP         3.5139
1
  3.4925
1
  3.3655
1
3.3710
1
Moller Plesset perturbation MP2         3.5551
1
  3.5190
1
  3.5185
1
3.4935
1
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.