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III.G.1.a.

Comparison of levels of theory for Na-O


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 AM1 1.8273
5
PM3 2.1330
4
PM6 2.0466
6
composite G2 2.1104
4
G3 2.1278
3
G3B3 2.1742
3
CBS-Q 2.1304
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 cc-pCVTZ
hartree fock HF 1.8108
6		 2.0085
8		 1.9827
8		 2.0439
8		 2.0740
8		 2.0303
8		 2.0532
7		 2.0406
8		 2.0409
8		 2.0299
8		 1.9463
2		 3.5724
6		 2.0426
8		 2.0864
6		 2.1161
4		 2.0825
6		 2.0511
8		 2.1428
4		  
ROHF   2.0103
1		 1.9757
1		   2.0318
1		 2.0318
1		 2.0569
1		 2.0429
1		                      
density functional LSDA 1.8262
6		 1.9797
8		 1.9721
8		 2.0259
8		 2.0177
8		 2.0177
8		 2.0362
7		 2.0264
8		 2.0270
8		 2.0132
8		     2.0276
8		 2.0360
8		 2.1985
2		 2.0315
8		 2.2028
2		 2.1923
2		  
SVWN   1.9948
6		     2.0473
5		   2.0322
6		                        
BLYP 1.8402
6		 2.0479
8		 1.9984
8		 2.0818
8		 2.0574
8		 2.0574
8		 2.0723
8		 2.0830
8		 2.0689
8		 2.0663
8		     2.0998
6		 2.1091
6		   1.9978
2		      
B1B95 1.8312
7		 1.9333
5		 1.9223
5		 1.9794
7		 1.9776
7		 1.9787
7		 2.0880
6		 1.9843
5		 1.9846
5		 1.9776
7		     2.0797
6		 2.0042
6		 1.9978
1		 2.0141
1		 1.9951
3		    
B3LYP 1.8359
7		 2.0007
8		 1.9787
8		 2.0496
8		 2.0304
8		 2.0303
8		 2.0513
8		 2.0532
8		 2.0697
6		 2.0265
8		 1.9991
2		 3.5481
6		 2.0520
8		 2.0841
6		 2.1275
4		 2.0847
6		 2.1139
5		 2.0081
2		  
B3LYPultrafine         2.0460
8		                            
B3PW91 1.8143
5		 2.0133
8		 1.9915
8		 2.0579
8		 2.0525
8		 2.0524
8		 2.0583
8		 2.0567
8		 2.0784
6		 2.0341
8		     2.0878
6		 2.0927
6		   1.9650
2		      
mPW1PW91 1.8106
6		 2.0228
6		 2.0256
6		 2.0350
8		 2.0447
8		 2.0239
8		 2.0515
8		 2.0496
8		 2.0357
8		 2.0400
8		     2.0796
6		 2.0851
6		   1.9606
2		      
M06-2X         2.0275
6		                            
PBEPBE 1.8726
6		 2.0428
8		 2.0424
6		 2.0973
6		 2.0704
8		 2.0703
8		 2.0892
7		 2.0776
8		 2.0637
8		 2.0634
8		 2.0120
2		   2.0641
8		 2.0900
8		 2.2713
2		     2.5103
1		  
PBEPBEultrafine         2.0340
2		                            
HSEh1PBE         2.0393
6		                            
Moller Plesset perturbation MP2FC 1.8023
5		 2.0317
8		 2.0020
8		 2.0723
8		 2.0541
8		 2.0540
8		 2.0889
8		 2.0562
8		 2.0567
8		 2.0564
8		 1.9734
1		 3.5725
6		 2.0629
8		 2.1154
6		 2.0891
1		 2.1211
7		 2.1492
4		 2.0944
1		 2.0351
2
MP2FU 1.8049
5		 2.0284
8		 2.0427
6		 2.1142
6		 2.0428
8		 2.0428
8		 2.0647
8		 2.0495
8		 2.0871
6		 2.0647
6		     2.1333
4		 2.0938
6		 2.0476
1		 2.0150
6		      
MP3         2.0367
8		                            
MP4   2.2308
4		     2.1100
6		     1.9454
2		 2.1640
4		         2.1770
4		          
B2PLYP         2.0475
6		   2.0830
6		                        
Configuration interaction CID   2.0372
6		 2.0239
6		 2.0849
6		 2.0366
8		     2.0423
8		                      
CISD   2.0760
5		 2.0360
6		 2.1136
5		 2.0441
8		     2.0848
6		                      
Quadratic configuration interaction QCISD   2.0993
3		 2.5084
1		 2.5928
1		 2.1436
3		 2.5516
1		 2.1816
3		 2.1458
3		 2.1856
3		 2.5272
1		     2.1993
3		 2.2065
3		          
QCISD(T)         2.1433
3		     1.9439
2		         2.6041
1		 2.5755
1		   2.5584
1		      
QCISD(TQ)         1.9026
2		                            
Coupled Cluster CCD   2.0395
6		 2.0262
6		 2.0881
6		 2.0417
8		 2.0773
6		 2.1700
4		 2.0472
8		 2.2697
2		 2.2681
2		     2.0722
8		 2.3071
2		   2.3120
2		 2.5526
1		    
CCSD         2.1421
3		     1.9415
2		                      
CCSD(T)         2.0009
2		 2.0008
2		 1.9783
1		 1.9433
2		     1.9867
1		   2.2424
3		 2.1539
5		   2.2405
3		 2.1000
1		    
CCSD(T)=FULL         2.3103
2		                 1.9620
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 2.1237
8		 2.0940
8		 2.0616
8		 2.0480
8		 2.0880
8		 2.0595
8
density functional B1B95 2.0593
2		 2.0460
2		        
B3LYP 2.1203
8		 2.0951
7		 2.0771
7		 2.1005
5		 2.0889
8		 2.0564
7
Moller Plesset perturbation MP2FC 2.1307
8		 2.1067
8		 2.0970
6		 2.0668
8		 2.0992
8		 2.0964
8
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.