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III.G.1.a.

Comparison of levels of theory for Na-H


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 PM3 3.0882
1
PM6 1.3377
3
composite G2 2.2491
3
G3 2.2491
3
G3B3 2.1836
3
CBS-Q 2.2491
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 1.9480
3		 2.2640
3		 2.2422
3		 2.2846
3		 2.2507
3		 2.2393
3		 2.2210
3		 2.2265
3		 2.2092
3		 2.2382
3		 1.9151
1		 2.3273
3		 2.2574
3		 2.3589
2		 2.2110
3		 2.3832
2		 2.2082
3		 2.2059
3
density functional LSDA 1.6612
1		 1.9042
1		 1.8976
1		 1.8786
1		 1.8755
1		 1.8724
1		 1.8723
1		 1.8761
1		 1.8728
1		 1.8679
1		     1.8763
1		 1.8716
1		   1.8578
1		    
SVWN   2.2065
3		     2.1454
3		   2.1262
3		                      
BLYP 1.8496
2		 2.2237
3		 2.2020
3		 2.2259
3		 2.1970
3		 2.1902
3		 2.1726
3		 2.1821
3		 2.1725
3		 2.1880
3		     2.3691
2		 2.3214
2		   1.8841
1		    
B1B95 1.8224
2		 1.9858
2		 1.9834
2		 1.8984
1		 1.9677
2		 1.9668
2		 1.9933
1		 1.9712
2		 1.9692
2		 1.9623
2		     2.2393
3		 1.8951
1		 2.0188
1		 1.9474
2		 2.0039
1		 1.9956
1
B3LYP 1.8280
2		 2.2144
3		 2.1919
3		 2.2148
3		 2.1836
3		 2.1768
3		 2.1607
3		 2.1665
3		 2.2932
2		 2.1750
3		 1.8822
1		 2.2434
3		 2.1992
3		 2.3042
2		 2.1533
3		 2.3220
2		 2.1524
3		 2.1386
3
B3LYPultrafine         2.1819
3		                          
B3PW91 1.9758
1		 2.2652
3		 2.2413
3		 2.2607
3		 2.2256
3		 2.2173
3		 2.2020
3		 2.2061
3		 2.3415
2		 2.2163
3		     2.4099
2		 2.3519
2		   1.8920
1		    
mPW1PW91 1.9685
1		 2.2475
3		 2.3790
2		 2.2477
3		 2.2144
3		 2.2067
3		 2.1918
3		 2.1966
3		 2.1850
3		 2.2055
3		     2.3931
2		 2.3406
2		   1.8905
1		    
M06-2X         2.2546
3		                          
PBEPBE 1.9934
1		 2.0036
2		 2.3706
2		 2.4010
2		 2.2070
3		 2.2005
3		 2.1850
3		 2.1930
3		 2.1831
3		 2.1988
3		 1.8962
1		   2.2210
3		 2.1909
3		 2.3222
2		     2.3003
2
PBEPBEultrafine         1.8995
1		                          
HSEh1PBE         2.2002
3		                          
Moller Plesset perturbation MP2FC 2.0871
2		 2.2750
3		 2.2465
3		 2.2928
3		 2.2484
3		 2.2323
3		 2.2153
3		 2.2184
3		 2.1975
3		 2.3914
2		   2.3181
3		 2.2521
3		 2.3519
2		 1.9169
1		 2.2286
3		 2.2071
3		 1.9180
1
MP2FU 2.0782
2		 2.2748
3		 2.4011
2		 2.4709
2		 2.2442
3		 2.2259
3		 2.2090
3		 2.2089
3		 2.3287
2		 2.3633
2		     2.4144
2		 2.3164
2		 1.7664
1		 1.8983
1		    
MP3         1.9919
2		                          
MP4   2.2868
3		     2.2562
3		     1.9197
1		 2.3405
2		         2.2086
3		        
B2PLYP         2.1958
3		   2.1698
3		                      
Configuration interaction CID   2.4523
2		 2.4131
2		 2.4828
2		 2.2566
3		     2.2228
3		                    
CISD   2.2949
3		 2.4170
2		 2.4869
2		 2.2611
3		     2.3767
2		                    
Quadratic configuration interaction QCISD   2.2949
3		 2.2631
3		 2.4869
2		 2.2611
3		 2.2402
3		 2.2233
3		 2.2272
3		 2.1999
3		 2.3927
2		     2.2574
3		 2.2114
3		        
QCISD(T)         2.2630
3		 1.9216
1		 1.9214
1		 1.9287
1		         2.4243
2		 2.3558
2		   2.3887
2		 2.3568
2		  
Coupled Cluster CCD   2.2887
3		 2.4131
2		 2.4828
2		 2.2566
3		 2.2363
3		 2.2196
3		 2.2228
3		 2.3408
2		 2.3900
2		     2.2537
3		 2.3535
2		   2.3871
2		 2.3548
2		  
CCSD         2.2613
3		 1.9216
1		 1.9214
1		 1.9287
1		                    
CCSD(T)   1.9707
1		     1.9381
1		 1.9216
1		 1.9214
1		 1.9287
1		 1.9133
1		   1.9214
1		   2.2574
3		 2.2115
3		 2.3574
2		 2.2356
3		 2.2136
3		 2.6664
1
CCSD(T)=FULL         2.4160
2		                   2.4993
1		     1.9167
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 2.4721
2		 2.4180
2		 2.5666
2		 2.4180
2		 2.4559
2		 2.3955
2
density functional B1B95 1.9580
1		 1.9416
1		        
B3LYP 2.4553
2		 2.4050
2		 2.5569
2		 2.4309
2		 2.4448
2		 2.3198
2
Moller Plesset perturbation MP2FC 2.1182
1		 2.0759
1		 2.0703
1		 2.0482
1		 2.1291
1		 2.4000
2
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.