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III.G.1.a.

Comparison of levels of theory for Na-F


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 2.1098
3
composite G2 2.0964
3
G3 2.0964
3
G3B3 2.0836
3
CBS-Q 2.1071
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 1.8842
3		 2.0633
3		 2.0163
3		 2.1318
3		 2.0964
3		 2.0964
3		 2.1455
3		 2.1284
3		 2.1284
3		 2.0885
3		 1.9224
1		 2.1785
3		 2.1241
3		 2.2627
2		 2.1393
3		 2.2436
2		 2.1406
3		 2.1368
3
density functional LSDA 1.8636
3		 1.9934
3		 1.9767
3		 2.0799
3		 2.0408
3		 2.0408
3		 2.0920
3		 2.0642
3		 2.0642
3		 2.0245
3		     2.0613
3		 2.0947
3		 2.1715
2		 2.0917
3		 2.1725
2		 1.9844
1
SVWN   2.0412
3		     1.9019
2		   2.0922
3		                      
BLYP 1.8955
3		 2.0929
3		 2.0250
3		 2.1430
3		 2.1017
3		 2.1017
3		 2.1761
3		 2.1287
3		 2.1288
3		 2.0817
3		     2.2217
2		 2.2579
2		   1.9636
1		    
B1B95 1.8873
3		 1.8788
2		 1.8512
2		 2.1325
3		 2.1008
3		 2.1015
3		 2.1685
3		 2.1271
3		 2.1271
3		 1.9230
2		     2.1247
3		 2.1510
3		     2.5012
1		  
B3LYP 1.8861
3		 2.0695
3		 2.0076
3		 2.1217
3		 2.0836
3		 2.0836
3		 2.1500
3		 2.1115
3		 2.2083
2		 2.0684
3		 1.9336
1		 2.1672
3		 2.1041
3		 2.2406
2		 2.1374
3		 2.2532
2		 2.1411
3		 2.1345
3
B3LYPultrafine         2.0826
3		                          
B3PW91 1.9524
2		 2.0929
3		 2.0340
3		 2.1479
3		 2.1063
3		 2.1063
3		 2.1787
3		 2.1374
3		 2.2454
2		 2.0913
3		     2.2498
2		 2.2818
2		   1.9450
1		    
mPW1PW91 1.9493
2		 2.0787
3		 2.1197
2		 2.1341
3		 2.0947
3		 2.0947
3		 2.1625
3		 2.1246
3		 2.1247
3		 2.0806
3		     2.2319
2		 2.2631
2		   1.9403
1		    
M06-2X         2.0722
3		                          
PBEPBE 1.9532
2		 2.0930
3		 2.1248
2		 2.2428
2		 2.1012
3		 2.1012
3		 2.1714
3		 2.1261
3		 2.1261
3		 2.0827
3		 1.9476
1		   2.1216
3		 2.1546
3		 2.2542
2		     2.2509
2
PBEPBEultrafine         1.9065
1		                          
HSEh1PBE         2.0848
3		                          
Moller Plesset perturbation MP2FC 1.9384
2		 2.0926
3		 2.0432
3		 2.1602
3		 2.1277
3		 2.1277
3		 2.2032
3		 2.1571
3		 2.1571
3		 2.2357
2		   2.2299
3		 2.1577
3		 2.3176
2		 2.2111
3		 2.2095
3		 2.2149
3		 1.9993
1
MP2FU 1.9415
2		 2.0730
3		 2.1065
2		 2.2553
2		 2.0991
3		 2.0991
3		 2.1614
3		 2.1262
3		 2.2257
2		 2.1629
2		     2.2391
2		 2.2543
2		 2.1359
3		 1.9493
1		    
MP3         2.1235
3		                          
MP4   2.1960
2		     2.1306
3		     1.9485
1		 2.2655
2		         2.2087
3		        
B2PLYP         2.0920
3		   2.1607
3		                      
Configuration interaction CID   2.1876
2		 2.1372
2		 2.2677
2		 2.1235
3		     2.1540
3		                    
CISD   2.1893
2		 2.1379
2		 2.2680
2		 2.1245
3		     2.2621
2		                    
Quadratic configuration interaction QCISD   2.0946
3		 2.1409
2		 2.2710
2		 2.1285
3		 2.2327
2		 2.2007
3		 2.1584
3		 2.1584
3		 2.2391
2		     2.1592
3		 2.2046
3		        
QCISD(T)         2.1280
3		     1.9458
1		         2.2717
2		 2.3192
2		   2.3223
2		 2.5675
1		  
Coupled Cluster CCD   2.1886
2		 2.1380
2		 2.2693
2		 2.1256
3		 2.2309
2		 2.3055
2		 2.1564
3		 2.2641
2		 2.2377
2		     2.1566
3		 2.3166
2		   2.3131
2		 2.5592
1		  
CCSD         2.1267
3		     1.9430
1		                    
CCSD(T)   1.8987
1		     1.9194
1		 1.9194
1		 1.9792
1		 1.9454
1		 1.9454
1		   1.9825
1		   2.1586
3		 2.2057
3		 2.0788
1		 2.2097
3		 2.2154
3		  
CCSD(T)=FULL         2.1973
2		                   1.9983
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 2.2328
3		 2.1935
3		 2.1677
3		 2.1251
3		 2.1703
3		 2.1872
3
density functional B1B95 1.9934
1		 1.9720
1		        
B3LYP 2.2277
3		 2.2947
2		 2.3174
2		 2.2624
2		 2.1702
3		 2.1640
3
Moller Plesset perturbation MP2FC 2.2460
3		 2.2039
3		 2.1882
3		 2.1455
3		 2.1819
3		 2.2200
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.