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III.G.1.a.

Comparison of levels of theory for Na-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 8.6138
3
composite G2 3.5862
3
G3 3.5862
3
G3B3 3.4014
3
CBS-Q 3.5862
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 2.3588
1		 3.6083
3		 3.3416
3		 3.5816
3		 3.4343
2		 3.5862
3		 3.5713
3		 3.5931
3		 3.5931
3		 3.6072
3		 3.1936
1		 3.6624
3		 3.6140
3		 3.8041
2		 3.6006
3		 3.8119
2		 3.6002
3		 3.4536
2
density functional LSDA 2.3742
1		 3.3638
3		 3.0725
3		 3.3125
3		 3.3072
3		 3.3072
3		 3.2898
3		 3.2947
3		 3.2947
3		 3.2545
3		     3.3003
3		 3.2891
3		 3.4174
2		 3.2839
3		 3.4402
2		 3.4936
1
SVWN   3.3632
3		     3.3072
3		   3.2899
3		                      
BLYP 2.4064
1		 3.4080
3		 3.1327
3		 3.4250
3		 3.4226
3		 3.4226
3		 3.3853
3		 3.4012
3		 3.4013
3		 3.3981
3		     3.5678
2		 3.5650
2		   3.0468
1		    
B1B95 2.3794
1		 3.4534
3		 3.1830
3		 3.4091
3		 3.4086
3		 3.4086
3		 3.2699
2		 3.2908
2		 3.2908
2		 3.2868
2		     3.4114
3		 3.4046
3		 3.4821
1		 3.2781
2		 3.5634
2		  
B3LYP 2.3881
1		 3.4036
3		 3.1371
3		 3.4032
3		 3.4017
3		 3.4017
3		 3.3772
3		 3.3850
3		 3.5516
2		 3.3821
3		 3.0394
1		 3.4712
3		 3.3869
3		 3.5498
2		 3.3628
3		 3.5342
2		 3.3746
3		 3.2976
2
B3LYPultrafine         3.4014
3		                          
B3PW91   3.4845
3		 3.2008
3		 3.4411
3		 3.4402
3		 3.4402
3		 3.4268
3		 3.4375
3		 3.6023
2		 3.4255
3		     3.6096
2		 3.6024
2		   3.1068
1		    
mPW1PW91   3.4759
3		 3.6330
2		 3.4393
3		 3.4378
3		 3.4378
3		 3.4253
3		 3.4371
3		 3.4376
3		 3.4264
3		     3.6093
2		 3.6008
2		   3.1073
1		    
M06-2X         3.3317
3		                          
PBEPBE   3.4311
3		 3.5886
2		 3.5908
2		 3.4175
3		 3.4175
3		 3.3995
3		 3.4138
3		 3.4138
3		 3.3978
3		 3.0775
1		   3.4104
3		 3.4079
3		 3.5445
2		     3.5219
2
PBEPBEultrafine         3.0746
1		                          
HSEh1PBE         3.4264
3		                          
Moller Plesset perturbation MP2FC   3.5658
3		 3.2859
3		 3.5345
3		 3.5217
3		 3.5217
3		 3.5077
3		 3.5135
3		 3.5135
3		 3.5284
3		   3.6092
3		 3.5508
3		 3.6871
2		 3.5194
3		 3.5429
3		 3.5210
3		 3.1770
1
MP2FU   3.5614
3		 3.6902
2		 3.6972
2		 3.4893
3		 3.4891
3		 3.4743
3		 3.4631
3		 3.6352
2		 3.5227
2		     3.6985
2		 3.5332
2		 2.9653
1		 3.1884
1		    
MP3         3.4057
2		                          
MP4   3.6880
2		     3.4861
3		     3.1596
1		 3.6345
2		         3.4848
3		        
B2PLYP         3.4248
3		   3.4035
3		                      
Configuration interaction CID   3.6903
2		 3.6755
2		 3.6636
2		 3.4905
3		     3.4841
3		                    
CISD   3.7124
1		 3.6827
2		 3.6703
2		 3.4956
3		     3.6947
1		                    
Quadratic configuration interaction QCISD   3.5473
3		 3.6834
2		 3.6708
2		 3.4960
3		 3.6618
2		 3.4860
3		 3.4937
3		 3.4936
3		 3.6766
2		     3.5293
3		 3.5029
3		        
QCISD(T)         3.4932
3		     3.1647
1		         3.6862
2		 3.6570
2		   3.6819
2		 3.6053
1		  
Coupled Cluster CCD   3.6903
2		 3.6755
2		 3.6636
2		 3.4905
3		 3.6565
2		 3.6424
2		 3.4841
3		 3.6468
2		 3.6691
2		     3.5227
3		 3.6550
2		   3.6806
2		 3.6641
2		  
CCSD         3.4979
3		     3.1641
1		                    
CCSD(T)   3.2385
1		     3.1642
1		 3.1642
1		 3.1658
1		 3.1643
1		 3.1642
1		   3.1809
1		   3.5269
3		 3.4981
3		 3.6626
2		 3.5234
3		 3.3946
2		  
CCSD(T)=FULL         3.6201
2		                   3.1298
2		      
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 4.0031
2		 3.9867
2		 3.6419
3		 3.8389
2		 3.8227
2		 3.5440
2
density functional B1B95 3.3819
1		 3.3867
1		        
B3LYP 3.9235
2		 3.9001
2		 3.5503
3		 3.7012
2		 3.7429
2		 3.2745
3
Moller Plesset perturbation MP2FC 4.0625
1		 4.0030
1		 3.7744
1		 3.7240
1		 3.8262
1		 3.3665
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.