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III.G.1.a.

Comparison of levels of theory for Br-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 AM1 1.5020
1
PM3 1.5533
1
PM6 1.7089
3
composite G2 2.0289
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 1.9157
2		 2.0304
3		 1.9753
3		 2.0038
3		 2.0308
3		 1.9666
3		 2.4408
3		 2.2992
3		 2.5956
2		 1.9952
3		 1.4074
1		 2.2165
3		 2.0161
3		 2.1132
3		 2.1341
3		 2.1381
3		 2.1540
3		 2.1518
3
density functional LSDA 1.7343
3		 1.7307
3		 1.7223
3		 1.7350
3		 1.7319
3		 1.7054
3		 1.6673
3		 1.7033
3		 1.6872
3		 1.7004
3		     1.7053
3		 1.6838
3		 1.7942
2		 1.5744
3		 1.5461
2		 1.5329
2
SVWN   1.7575
3		     1.7319
3		   1.6672
3		                      
BLYP 1.9230
2		 1.9780
2		 1.7844
3		 1.7884
3		 1.7922
3		 1.7744
3		 1.7650
3		 1.7671
3		 1.9126
2		 1.7618
3		     1.7748
3		 1.7540
3		   1.4441
1		    
B1B95 1.7386
3		 1.7552
3		 1.7484
3		 1.7560
3		 1.7586
3		 1.7414
3		 1.7546
3		 1.7443
3		 1.7322
3		 1.7333
3		     1.7412
3		 1.7315
3		 1.8801
2		 1.7092
3		 1.8255
2		 1.8209
2
B3LYP 1.7411
3		 1.7870
3		 1.7552
3		 1.7629
3		 1.7654
3		 1.7474
3		 1.7525
3		 1.7488
3		 1.8908
2		 1.7376
3		   1.7358
3		 1.7481
3		 1.7352
3		 1.7290
3		 1.7076
3		 1.6927
3		 1.6896
3
B3LYPultrafine         1.9268
2		                          
B3PW91 1.8911
2		 1.7729
3		 1.7400
3		 1.7505
3		 1.7513
3		 1.7312
3		 1.7393
3		 1.7342
3		 1.8661
2		 1.7230
3		     1.7296
3		 1.7169
3		   1.4281
1		    
mPW1PW91 1.7388
3		 1.7673
3		 1.7349
3		 1.7469
3		 1.7476
3		 1.7270
3		 1.7399
3		 1.7325
3		 1.8641
2		 1.7192
3		     1.7247
3		 1.7147
3		   1.4254
1		    
M06-2X         1.7705
3		                          
PBEPBE 1.9120
2		 1.7904
3		 1.7538
3		 1.7638
3		 1.7640
3		 1.7439
3		 1.7387
3		 1.7421
3		 1.8708
2		 1.7350
3		 1.4323
1		   1.7420
3		 1.7232
3		 1.8495
2		 1.4390
1		 1.4323
1		 1.5401
2
PBEPBEultrafine         1.4453
1		                          
HSEh1PBE         1.7504
3		                          
Moller Plesset perturbation MP2FC   1.9388
3		 1.8957
3		 1.9128
3		 1.9468
3		 1.8484
3		 2.4222
3		 2.0748
3		 2.0073
2		 1.8388
3		   1.8374
3		 1.7882
3		 1.4065
1		 1.4039
1		 1.8447
3		 1.4065
1		 1.4032
1
MP2FU   1.9374
3		 1.8924
3		 1.9083
3		 1.9395
3		 1.8426
3		 2.4160
3		 2.0654
3		 2.0016
2		 1.8197
3		     1.7848
3		 1.4021
1		 1.4002
1		 1.4189
1		    
MP3         1.9261
3		                          
MP4   1.9162
3		     1.9113
3		       1.9108
2		         1.7180
3		        
B2PLYP         1.7768
3		   1.7776
3		                      
Configuration interaction CID   1.9232
3		 1.8816
3		 1.8957
3		 1.9303
3		     2.0273
3		                    
CISD   1.9090
3		 1.8756
3		 1.8824
3		 1.9186
3		     1.9700
3		                    
Quadratic configuration interaction QCISD   1.9050
3		 1.8643
3		 1.8789
3		 1.9023
3		 1.8155
3		 2.4117
3		 1.8988
3		 1.9112
2		 1.7981
3		     1.7502
3		 1.7237
3		        
QCISD(T)         1.8949
3		               1.9063
2		 1.8705
2		   1.8972
2		 1.8271
2		  
Coupled Cluster CCD   1.9202
3		 1.8718
3		 1.8931
3		 1.9178
3		 1.8275
3		 2.4226
3		 1.9628
3		 1.9217
2		 1.8106
3		     1.7530
3		 1.8840
2		   1.9491
2		 1.8465
2		  
CCSD         1.9028
3		                          
CCSD(T)         2.1047
2		           1.4226
1		   1.7455
3		 1.7180
3		   1.7401
3		 1.6891
3		  
CCSD(T)=FULL         1.4599
2		               1.4231
1		 1.4095
1		   1.4249
1		 1.4059
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 2.4893
3		   2.3571
3		   2.2171
3		 2.6216
3
density functional B1B95 1.4575
1		          
B3LYP 1.8403
3		   1.7735
3		   1.8122
3		 1.8349
3
Moller Plesset perturbation MP2FC 2.4457
3		   2.1988
3		   2.1384
3		 2.6471
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.