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III.G.1.a.

Comparison of levels of theory for Br-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 2.3317
2
PM3 2.0865
3
PM6 2.6820
3
composite G2 2.3515
3
CBS-Q 2.3636
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 2.1898
3		 2.4157
3		 2.3299
3		 2.3933
3		 2.3512
3		 2.3512
3		 2.3771
3		 2.3640
3		 2.3640
3		 2.3441
3		 2.1962
1		 2.4009
3		 2.5031
2		 2.4519
2		 2.1968
1		 2.3999
3		 2.3601
3		 2.1967
1
ROHF         2.4323
2		                          
density functional LSDA 2.1642
3		 2.2946
3		 2.2730
3		 2.3293
3		 2.2936
3		 2.2936
3		 2.3228
3		 2.3034
3		 2.3034
3		 2.2811
3		     2.3531
3		 2.3031
3		   2.3346
3		 2.3662
2		  
SVWN   2.3559
3		     2.2017
2		   2.3228
3		                      
BLYP 2.1876
3		 2.3824
3		 2.3040
3		 2.3612
3		 2.3300
3		 2.3300
3		 2.3635
3		 2.2573
2		 2.2573
2		 2.3241
3		     2.4750
2		 2.4400
2		        
B1B95 2.1892
3		 2.3298
3		 2.3086
3		 2.3679
3		 2.3305
3		 2.3308
3		 2.5675
1		 2.4300
2		 2.4300
2		 2.4035
2		     2.3903
3		 2.3469
3		   2.2720
2		    
B3LYP 2.1808
3		 2.3779
3		 2.2980
3		 2.3564
3		 2.3221
3		 2.3221
3		 2.3527
3		 2.3397
3		 2.3397
3		 2.3146
3		   2.3763
3		 2.3794
3		 2.4247
2		 2.1769
1		 2.3728
3		 2.3342
3		 2.1771
1
B3LYPultrafine         2.3222
3		                          
B3PW91 2.1887
3		 2.3980
3		 2.3131
3		 2.3714
3		 2.3337
3		 2.3337
3		 2.3624
3		 2.3458
3		 2.3458
3		 2.3256
3		     2.4853
2		 2.4318
2		        
mPW1PW91 2.1849
3		 2.3912
3		 2.3073
3		 2.3658
3		 2.3279
3		 2.3279
3		 2.3569
3		 2.3383
3		 2.3383
3		 2.3194
3		     2.4768
2		 2.4230
2		        
M06-2X         2.3213
3		                          
PBEPBE 2.1866
3		 2.3863
3		 2.3053
3		 2.3611
3		 2.3266
3		 2.3266
3		 2.3584
3		 2.3420
3		 2.3420
3		 2.3195
3		 2.1821
1		   2.4732
2		 2.4262
2		        
PBEPBEultrafine         2.1744
1		                          
HSEh1PBE         2.3243
3		                          
Moller Plesset perturbation MP2FC 2.1843
3		 2.4107
3		 2.3299
3		 2.3963
3		 2.3544
3		 2.3544
3		 2.3824
3		 2.3443
3		 2.3443
3		 2.3414
3		   2.3921
3		 2.4037
3		 2.3517
3		 2.1870
1		 2.4088
3		 2.3504
3		 2.1904
1
MP2FU 2.1845
3		 2.4103
3		 2.3270
3		 2.3944
3		 2.3436
3		 2.3436
3		 2.3702
3		 2.3327
3		 2.3327
3		 2.3057
3		     2.4847
2		 2.4008
2		 2.1683
1		 2.2083
1		    
MP3         2.3531
3		                          
MP4 2.0532
1		 2.4109
3		     2.3522
3		       2.3407
3		 2.1838
1		       2.1937
1		        
B2PLYP         2.3285
3		   2.3575
3		                      
Configuration interaction CID   2.4109
3		 2.4043
2		 2.4802
2		 2.3525
3		     2.4212
2		 2.1857
1		 2.1802
1		                
CISD   2.4115
3		 2.4043
2		 2.4805
2		 2.3526
3		     2.4213
2		 2.1861
1		 2.1807
1		                
Quadratic configuration interaction QCISD 2.0506
1		 2.4119
3		 2.4044
2		 2.3985
3		 2.3532
3		 2.3532
3		 2.3808
3		 2.3421
3		 2.3421
3		 2.3402
3		     2.4028
3		 2.3514
3		        
QCISD(T)   2.2460
1		 2.1826
1		 2.2339
1		 2.3524
3		   2.2227
1		 2.1869
1		 2.1869
1		 2.1840
1		     2.4877
2		 2.4307
2		   2.4941
2		 2.4268
2		  
Coupled Cluster CCD 2.0454
1		 2.4110
3		 2.4043
2		 2.3977
3		 2.3529
3		 2.3529
3		 2.3805
3		 2.3418
3		 2.3418
3		 2.3399
3		     2.4024
3		 2.4307
2		   2.4923
2		 2.4261
2		  
CCSD         2.4314
2		                          
CCSD(T)     2.1825
1		 2.2336
1		 2.1960
1		   2.1960
1		 2.1867
1		 2.1867
1		 2.1838
1		 2.2000
1		   2.4023
3		 2.3516
3		   2.4100
3		 2.3498
3		  
CCSD(T)=FULL         2.4184
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 2.5035
3		   2.4474
3		   2.4973
3		 2.4780
3
density functional B3LYP 2.4943
3		   2.4489
3		   2.4635
3		 2.4491
3
Moller Plesset perturbation MP2FC 2.5130
3		   2.4528
3		   2.4775
3		 2.4722
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.