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III.G.1.a.

Comparison of levels of theory for Cl-Li


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 2.4666
2
PM3 2.0369
3
PM6 2.5301
3
composite G2 2.2576
3
G3 2.2576
3
G3B3 2.2303
3
CBS-Q 2.2576
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-pV(T+d)Z
hartree fock HF 2.0921
3		 2.3052
3		 2.2826
3		 2.3392
3		 2.2576
3		 2.2576
3		 2.2394
3		 2.2033
3		 2.2034
3		 2.2258
3		 2.0348
1		 2.2577
3		 2.2677
3		 2.2045
3		 2.1987
3		 2.2390
3		 2.1980
3		 2.1957
3		 2.2037
3
density functional LSDA 2.0640
3		 2.2355
3		 2.2294
3		 2.2697
3		 2.2060
3		 2.2060
3		 2.1947
3		 2.1557
3		 2.1557
3		 2.1725
3		     2.2162
3		 2.1536
3		 2.2178
2		 2.1842
3		 2.2190
2		 2.2146
2		  
SVWN   2.2438
3		     2.0917
2		   2.1948
3		                        
BLYP 2.0905
3		 2.2668
3		 2.2527
3		 2.3004
3		 2.2383
3		 2.2383
3		 2.2316
3		 2.1998
3		 2.1999
3		 2.2115
3		     2.3324
2		 2.2808
2		   2.0644
1		      
B1B95 2.1666
2		 2.1907
1		 2.1907
1		 2.1591
2		 2.1172
2		 2.1172
2		 2.0543
1		 2.1926
3		 2.1926
3		 2.0958
2		     2.2506
3		 2.0831
2		 2.2651
2		 2.1635
1		   2.1192
1		  
B3LYP 2.0824
3		 2.2637
3		 2.2475
3		 2.2957
3		 2.2301
3		 2.2301
3		 2.2203
3		 2.1862
3		 2.2672
2		 2.2018
3		 2.0216
1		 2.2330
3		 2.2374
3		 2.2664
2		 2.1773
3		 2.2990
2		 2.1789
3		 2.1748
3		 2.1846
3
B3LYPultrafine         2.2303
3		                            
B3PW91 2.1675
2		 2.2856
3		 2.2687
3		 2.3166
3		 2.2438
3		 2.2438
3		 2.2305
3		 2.1922
3		 2.2750
2		 2.2137
3		     2.3469
2		 2.2757
2		   2.0589
1		      
mPW1PW91 2.1621
2		 2.2777
3		 2.3526
2		 2.3087
3		 2.2369
3		 2.2371
3		 2.2240
3		 2.1847
3		 2.1849
3		 2.2066
3		     2.3383
2		 2.2667
2		   2.0557
1		      
M06-2X         2.2251
3		                            
PBEPBE 2.1617
2		 2.2714
3		 2.3458
2		 2.4026
2		 2.2368
3		 2.2368
3		 2.2277
3		 2.1912
3		 2.1912
3		 2.2075
3		 2.0254
1		   2.2450
3		 2.1895
3		 2.2584
2		     2.2548
2		  
PBEPBEultrafine         2.0609
1		                            
HSEh1PBE         2.2324
3		                            
Moller Plesset perturbation MP2FC 2.1603
2		 2.3073
3		 2.2737
3		 2.3459
3		 2.2347
3		 2.2347
3		 2.2186
3		 2.1749
3		 2.1750
3		 2.3065
2		   2.2468
3		 2.2621
3		 2.2866
2		 2.2006
3		 2.2552
3		 2.2066
3		 2.0443
1		 2.2050
3
MP2FU 2.1602
2		 2.3063
3		 2.3642
2		 2.4519
2		 2.2303
3		 2.2303
3		 2.2134
3		 2.1672
3		 2.2425
2		 2.2758
2		     2.3483
2		 2.2644
2		 2.1769
3		 2.0505
1		     2.1849
3
MP3         2.2316
3		                            
MP4   2.4010
2		     2.2332
3		     2.0222
1		 2.2462
2		         2.0419
1		          
B2PLYP         2.2269
3		   2.2143
3		                        
Configuration interaction CID   2.4015
2		 2.3659
2		 2.4551
2		 2.2337
3		     2.1726
3		                      
CISD   2.4016
2		 2.3664
2		 2.4556
2		 2.2342
3		     2.2492
2		                      
Quadratic configuration interaction QCISD   2.3091
3		 2.3661
2		 2.4566
2		 2.2335
3		 2.3162
2		 2.2177
3		 2.1721
3		 2.1722
3		 2.3041
2		     2.2613
3		 2.2026
3		          
QCISD(T)         2.2337
3		     2.0227
1		         2.3497
2		 2.2835
2		   2.3411
2		 2.2842
2		    
Coupled Cluster CCD   2.4018
2		 2.3654
2		 2.4558
2		 2.2327
3		 2.3157
2		 2.2948
2		 2.1712
3		 2.2467
2		 2.3039
2		     2.2604
3		 2.2835
2		   2.3384
2		 2.2819
2		    
CCSD         2.2336
3		     2.0216
1		                      
CCSD(T)         2.0697
1		 2.0697
1		   2.0225
1		     2.0414
1		   2.2610
3		 2.2028
3		 2.2780
2		 2.2564
3		 2.2055
3		    
CCSD(T)=FULL         2.3114
2		                   2.2501
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 2.4022
3		 2.2940
3		 2.2915
3		 2.2112
3		 2.3126
3		 2.3112
3
density functional B1B95 2.1585
1		 2.1049
1		        
B3LYP 2.3890
3		 2.2960
3		 2.2942
3		 2.2227
3		 2.2813
3		 2.2804
3
Moller Plesset perturbation MP2FC 2.4035
3		 2.2820
3		 2.3014
3		 2.1954
3		 2.3053
3		 2.3130
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.