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III.G.1.a.

Comparison of levels of theory for Cl-Se


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 2.2611
2
composite G2 2.1767
2
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF 2.2463
2		 2.3612
2		 2.1752
2		 2.3021
2		 2.1765
2		 2.1765
2		 2.1702
2		 2.1836
2		 2.1836
2		 2.1458
2		 2.1857
2		 2.1859
2		 2.1665
2		 2.1844
2
density functional LSDA 2.3398
2		 2.3981
2		 2.2139
2		 2.3648
2		 2.2214
2		 2.2214
2		 2.2130
2		 2.2308
2		 2.2308
2		 2.1804
2		   2.2316
2		 2.2074
2		 2.2266
2
SVWN   2.3984
2		     2.2214
2		   2.2131
2		              
BLYP 2.4046
2		 2.4782
2		 2.2934
2		 2.4467
2		 2.2973
2		 2.2973
2		 2.2885
2		 2.3168
2		 2.3168
2		 2.2591
2		   2.3147
2		 2.2897
2		 2.3090
2
B1B95 2.3332
2		 2.4036
2		 2.2141
2		 2.3640
2		 2.2173
2		 2.2173
2		 2.2091
2		 2.2280
2		 2.2280
2		 2.1796
2		   2.2293
2		 2.2052
2		 2.2244
2
B3LYP 2.3595
2		 2.4337
2		 2.2469
2		 2.3971
2		 2.2516
2		 2.2516
2		 2.2428
2		 2.2648
2		 2.2648
2		 2.2134
2		 2.2637
2		 2.2648
2		 2.2405
2		 2.2595
2
B3PW91 2.3444
2		 2.4153
2		 2.2250
2		 2.3762
2		 2.2287
2		 2.2287
2		 2.2203
2		 2.2383
2		 2.2383
2		 2.1913
2		   2.2405
2		 2.2165
2		 2.2357
2
mPW1PW91 2.3329
2		 2.4040
2		 2.2143
2		 2.3628
2		 2.2180
2		 2.2180
2		 2.2095
2		 2.2264
2		 2.2264
2		 2.1802
2		   2.2288
2		 2.2054
2		 2.2242
2
M06-2X         2.2054
2		                  
PBEPBE 2.3751
2		 2.4456
2		 2.2557
2		 2.4110
2		 2.2593
2		 2.2593
2		 2.2506
2		 2.2725
2		 2.2725
2		 2.2205
2		   2.2735
2		 2.2486
2		 2.2678
2
HSEh1PBE         2.2199
2		                  
Moller Plesset perturbation MP2FC 2.3984
2		 2.5162
2		 2.2350
2		 2.4781
2		 2.2303
2		 2.2303
2		 2.2199
2		 2.2425
2		 2.2425
2		 2.1845
2		 2.2385
2		 2.2479
2		 2.2031
2		 2.2516
2
MP2FU 2.3987
2		 2.5156
2		 2.2345
2		 2.4784
2		 2.2266
2		 2.2266
2		 2.2162
2		 2.2400
2		 2.2400
2		 2.1715
2		   2.2464
2		 2.1960
2		  
MP4   2.6521
2		     2.2595
2		                  
B2PLYP         2.2440
2		   2.2346
2		              
Configuration interaction CID 2.3453
2		 2.4271
2		 2.1949
2		 2.3821
2		 2.1936
2		     2.2002
2		 2.2002
2		          
CISD   2.4287
2		 2.1972
2		 2.3836
2		 2.1950
2		     2.2018
2		 2.2018
2		          
Quadratic configuration interaction QCISD         2.2217
2		 2.2217
2		 2.2126
2		 2.2311
2		 2.2311
2		 2.1775
2		        
QCISD(T)         2.2364
2		                  
Coupled Cluster CCD 2.3687
2		 2.4608
2		 2.2146
2		 2.4211
2		 2.2125
2		 2.2125
2		 2.2040
2		 2.2214
2		 2.2214
2		 2.1710
2		        
CCSD(T)         2.2344
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 2.2924
2		   2.2950
2		   2.3139
2		 2.3057
2
density functional B3LYP 2.4003
2		   2.3979
2		   2.4155
2		 2.4006
2
Moller Plesset perturbation MP2FC 2.4870
2		   2.4786
2		   2.4798
2		 2.4641
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.