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III.G.1.a.

Comparison of levels of theory for K-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
composite G2 3.6498
1
G3 3.6520
1
G3B3 3.5466
1
CBS-Q 3.6499
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) TZVP
hartree fock HF 2.8492
1		 3.7067
1		 3.7154
1		 3.6854
1		 3.6878
1		 3.6878
1		 3.6922
1		 3.6900
1		 3.6900
1		 3.6882
1		 3.7024
1
density functional LSDA 2.7993
1		 2.8854
1		 2.8854
1		 3.4011
1		 3.4047
1		   3.4044
1		 3.3938
1		 3.3938
1		 3.3865
1		 3.4305
1
SVWN   3.4206
1		     3.4047
1		 3.4047
1		 3.4044
1		 3.3938
1		 3.3938
1		 3.3865
1		  
BLYP 2.8505
1		 3.5090
1		 3.4794
1		 3.5202
1		 3.5309
1		 3.5309
1		 3.5308
1		 3.5166
1		 3.5166
1		 3.5148
1		 3.5459
1
B1B95 2.8246
1		 3.5492
1		 3.5492
1		 3.5097
1		 3.5128
1		 3.5128
1		 3.5131
1		 3.5164
1		 3.5164
1		 3.5081
1		 3.5395
1
B3LYP 2.8359
1		 3.5011
1		 3.4742
1		 3.5036
1		 3.5106
1		 3.5106
1		 3.5108
1		 3.5018
1		 3.5018
1		 3.5001
1		 3.5266
1
B3LYPultrafine         3.5096
1		            
B3PW91 2.8421
1		 3.5923
1		 3.5963
1		 3.5586
1		 3.5598
1		 3.5598
1		 3.5600
1		 3.5550
1		 3.5550
1		 3.5530
1		 3.5807
1
mPW1PW91 2.8377
1		 3.5894
1		 3.5922
1		 3.5597
1		 3.5607
1		 3.5607
1		 3.5611
1		 3.5571
1		 3.5571
1		 3.5547
1		 3.5811
1
M06-2X 2.8089
1		 3.4606
1		 3.4296
1		 3.3911
1		 3.3892
1		 3.3892
1		 3.3893
1		 3.3892
1		   3.3866
1		 3.4142
1
PBEPBE 2.8442
1		 3.5441
1		 3.5374
1		 3.5371
1		 3.5414
1		 3.5414
1		 3.5414
1		 3.5337
1		 3.5337
1		 3.5312
1		 3.5615
1
HSEh1PBE 2.8330
1		 3.5629
1		 3.5610
1		 3.5510
1		 3.5515
1		 3.5515
1		 3.5518
1		 3.5464
1		 3.5464
1		 3.5448
1		 3.5717
1
Moller Plesset perturbation MP2FC 2.8466
1		 3.7060
1		 3.6966
1		 3.6802
1		 3.5703
1		 3.5703
1		 3.5744
1		 3.5325
1		 3.5325
1		 3.4444
1		 3.7040
1
MP2FU 2.8310
1		 3.7006
1		 3.6676
1		 3.6780
1		 3.5570
1		 3.5570
1		 3.5604
1		 3.5029
1		 3.5029
1		 3.4155
1		 3.6729
1
MP3         3.5542
1		            
MP4   3.6946
1		     3.5550
1		       3.5341
1		    
B2PLYP 2.8340
1		 3.5668
1		 3.5559
1		 3.5614
1		 3.5256
1		 3.5256
1		 3.5271
1		 3.5095
1		 3.5095
1		 3.4765
1		 3.5828
1
Configuration interaction CID   3.6942
1		 3.6807
1		 3.6725
1		 3.5602
1		     3.5490
1		      
CISD   3.7085
1		 3.6859
1		 3.6874
1		 3.5674
1		     3.5493
1		      
Quadratic configuration interaction QCISD   3.7084
1		 3.6859
1		 3.6881
1		 3.5717
1		 3.5717
1		 3.5765
1		 3.5575
1		 3.5575
1		 3.4507
1		 3.7079
1
QCISD(T)         3.5719
1		           3.7079
1
Coupled Cluster CCD   3.6942
1		 3.6804
1		 3.6729
1		 3.5603
1		 3.5603
1		 3.5644
1		 3.5441
1		 3.5441
1		 3.4585
1		 3.6891
1
CCSD         3.5714
1		            
CCSD(T)         3.5723
1		           3.7079
1
CCSD(T)=FULL         3.5594
1		           3.6890
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 3.7432
1		   3.6994
1		   3.7126
1		 3.6827
1
density functional B3LYP 3.7071
1		   3.6677
1		   3.5889
1		 3.5075
1
Moller Plesset perturbation MP2FC 3.7802
1		   3.7197
1		   3.7257
1		 3.6707
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.