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III.G.1.a.

Comparison of levels of theory for Li-F


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 1.8692
2
PM3 1.8574
3
PM6 2.0875
3
composite G2 1.7358
3
G3 1.7358
3
G3B3 1.7242
3
CBS-Q 1.7546
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 1.5666
3		 1.6932
3		 1.6932
3		 1.7710
3		 1.7358
3		 1.7358
3		 1.7566
3		 1.7490
3		 1.7490
3		 1.7313
3		 1.5628
1		 1.7952
3		 1.7712
3		 1.8444
2		 1.7297
3		 1.8375
2		 1.7388
3		 1.7259
3
ROHF 1.6470
2		 1.7796
2		 1.7796
2		 1.8708
2		 1.8262
2		 1.8262
2		 1.8470
2		 1.8441
2		 1.8441
2		 1.8143
2		     1.8679
2		 1.8442
2		 1.8172
2		 1.8370
2		 1.8272
2		 1.8111
2
density functional LSDA 1.5779
3		 1.6737
3		 1.6737
3		 1.7366
3		 1.7044
3		 1.7044
3		 1.7449
3		 1.7173
3		 1.7173
3		 1.7046
3		     1.7379
3		 1.7286
3		 1.7877
2		 1.7328
3		 1.8028
2		 1.7839
2
SVWN   1.6740
3		     1.5636
2		   1.7458
3		                      
BLYP 1.6005
3		 1.7015
3		 1.7015
3		 1.7655
3		 1.7347
3		 1.7347
3		 1.7904
3		 1.7500
3		 1.7500
3		 1.7332
3		     1.8549
2		 1.8547
2		   1.5987
1		    
B1B95 1.5941
3		 1.7037
3		 1.7037
3		 1.7708
3		 1.7391
3		 1.7397
3		 1.5879
1		 1.7550
3		 1.7550
3		 1.7390
3		     1.7710
3		 1.7662
3		 1.6228
1		 1.6419
1		 1.6267
1		 1.6161
1
B3LYP 1.5842
3		 1.6887
3		 1.6887
3		 1.7550
3		 1.7242
3		 1.7242
3		 1.7699
3		 1.7386
3		 1.8282
2		 1.7233
3		 1.5716
1		 1.7975
3		 1.7546
3		 1.8399
2		 1.7330
3		 1.8489
2		 1.7452
3		 1.7315
3
B3LYPultrafine         1.7246
3		                          
B3PW91 1.6699
2		 1.7051
3		 1.7051
3		 1.7757
3		 1.7423
3		 1.7423
3		 1.7858
3		 1.7576
3		 1.8539
2		 1.7400
3		     1.8750
2		 1.8635
2		   1.5876
1		    
mPW1PW91 1.6643
2		 1.6978
3		 1.7842
2		 1.7676
3		 1.7345
3		 1.7345
3		 1.7753
3		 1.7493
3		 1.7494
3		 1.7324
3		     1.8644
2		 1.8523
2		   1.5837
1		    
M06-2X         1.7255
3		                          
PBEPBE 1.6755
2		 1.7052
3		 1.7890
2		 1.8645
2		 1.7383
3		 1.7383
3		 1.7889
3		 1.7520
3		 1.7520
3		 1.7365
3		 1.5830
1		   1.7685
3		 1.7644
3		 1.8359
2		     1.8343
2
PBEPBEultrafine         1.5624
1		                          
HSEh1PBE         1.7288
3		                          
Moller Plesset perturbation MP2FC 1.6481
2		 1.6967
3		 1.6967
3		 1.7820
3		 1.7469
3		 1.7469
3		 1.7921
3		 1.7519
3		 1.7519
3		 1.8253
2		   1.8192
3		 1.7805
3		 1.8637
2		 1.7572
3		 1.7859
3		 1.7712
3		 1.5867
1
MP2FU 1.6483
2		 1.6964
3		 1.7793
2		 1.8797
2		 1.7422
3		 1.7422
3		 1.7671
3		 1.7464
3		 1.8360
2		 1.8176
2		     1.8741
2		 1.8477
2		 1.7398
3		 1.5836
1		 1.8293
2		  
ROMP2 1.6475
2		 1.7796
2		 1.7796
2		 1.8802
2		 1.8349
2		 1.8349
2		 1.8828
2		 1.8424
2		 1.8424
2		 1.8254
2		     1.8753
2		 1.8634
2		 1.8448
2		 1.8734
2		 1.8591
2		 1.8434
2
MP3         1.7434
3		                          
MP4   1.7812
2		     1.7477
3		     1.5719
1		 1.8421
2		         1.7706
3		        
B2PLYP         1.7269
3		   1.7706
3		                      
Configuration interaction CID   1.7774
2		 1.7774
2		 1.8785
2		 1.7435
3		     1.7475
3		                    
CISD   1.7782
2		 1.7782
2		 1.8788
2		 1.7443
3		     1.8397
2		                    
Quadratic configuration interaction QCISD   1.6972
3		 1.7795
2		 1.8805
2		 1.7467
3		 1.8350
2		 1.7887
3		 1.7508
3		 1.7509
3		 1.8230
2		     1.7795
3		 1.7668
3		        
QCISD(T)         1.7461
3		     1.5697
1		         1.8734
2		 1.8597
2		   1.8721
2		 1.8569
2		  
Coupled Cluster CCD   1.7773
2		 1.7773
2		 1.8792
2		 1.7445
3		 1.8333
2		 1.8754
2		 1.7487
3		 1.8400
2		 1.8215
2		     1.7776
3		 1.8570
2		   1.8653
2		 1.8493
2		  
CCSD         1.7456
3		     1.5678
1		                    
CCSD(T)   1.5327
1		     1.5695
1		 1.5695
1		 1.6045
1		 1.5693
1		 1.5693
1		   1.5874
1		   1.7789
3		 1.7675
3		 1.6327
1		 1.7829
3		 1.7676
3		  
CCSD(T)=FULL         2.0444
1		                   1.6150
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 1.9210
3		 1.8694
3		 1.7589
3		 1.7207
3		 1.8217
3		 1.8177
3
density functional B1B95 1.6991
1		 1.6719
1		        
B3LYP 1.9087
3		 1.8666
3		 1.7767
3		 1.7447
3		 1.8035
3		 1.8021
3
Moller Plesset perturbation MP2FC 1.9337
3		 1.8872
3		 1.7782
3		 1.7459
3		 1.8391
3		 1.8356
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.