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III.G.1.a.

Comparison of levels of theory for Mg-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 2.9532
2
PM3 1.7536
3
PM6 1.8396
3
composite G2 1.7375
3
G3 1.7375
3
G3B3 1.7549
3
CBS-Q 1.7527
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 1.7080
3		 1.7312
3		 1.7137
3		 1.7705
3		 1.7091
2		 1.7375
3		 1.7601
3		 1.7648
3		 1.7648
3		 1.7382
3		 1.7443
1		 1.7723
3		 1.7571
3		 1.7480
3		 1.7416
3		 1.7535
2		 1.7470
3		 1.7411
3
ROHF   1.7294
1		 1.7119
1		   1.7356
1		 1.7356
1		 1.7604
1		 1.7631
1		 1.7631
1		                  
density functional LSDA 1.7143
3		 1.7264
3		 1.7168
3		 1.7816
3		 1.7432
3		 1.7432
3		 1.7770
3		 1.7726
3		 1.7726
3		 1.7423
3		     1.7616
3		 1.7579
3		 1.7524
2		 1.7672
3		 1.7608
2		 1.7530
2
SVWN   1.7461
3		     1.7431
3		   1.7770
3		                      
BLYP 1.7403
3		 1.7729
3		 1.7406
3		 1.8092
3		 1.7712
3		 1.7712
3		 1.8109
3		 1.8015
3		 1.8013
3		 1.7709
3		     1.7891
2		 1.7921
2		   1.7970
1		    
B1B95 1.7239
3		 1.7331
3		 1.7247
3		 1.7883
3		 1.7517
3		 1.7525
3		 1.7851
3		 1.7816
3		 1.7816
3		 1.7532
3		     1.7700
3		 1.7670
3		 1.7625
2		 1.8460
1		 1.7706
2		 1.8277
1
B3LYP 1.7273
3		 1.7537
3		 1.7264
3		 1.7909
3		 1.7549
3		 1.7549
3		 1.7904
3		 1.7845
3		 1.7859
2		 1.7552
3		 1.7697
1		 1.7969
3		 1.7720
3		 1.7734
2		 1.7680
3		 1.7826
2		 1.7765
3		 1.7695
3
B3LYPultrafine         1.7545
3		                          
B3PW91 1.7374
2		 1.7552
3		 1.7291
3		 1.7912
3		 1.7549
3		 1.7549
3		 1.7874
3		 1.7845
3		 1.7858
2		 1.7551
3		     1.7744
2		 1.7713
2		   1.7757
1		    
mPW1PW91 1.7341
2		 1.7500
3		 1.7266
2		 1.7867
3		 1.7510
3		 1.7510
3		 1.7831
3		 1.7805
3		 1.7806
3		 1.7513
3		     1.7706
2		 1.7669
2		   1.7719
1		    
M06-2X         1.7438
3		                          
PBEPBE 1.7467
2		 1.7710
3		 1.7414
2		 1.8088
2		 1.7683
3		 1.7683
3		 1.8052
3		 1.7978
3		 1.7978
3		 1.7681
3		 1.7829
1		   1.7860
3		 1.7854
3		 1.7818
2		     1.7843
2
PBEPBEultrafine         1.7647
1		                          
HSEh1PBE         1.7512
3		                          
Moller Plesset perturbation MP2FC 1.7210
2		 1.7492
3		 1.7278
3		 1.7944
3		 1.7606
3		 1.7606
3		 1.7991
3		 1.7849
3		 1.7849
3		 1.7637
3		   1.8034
3		 1.7774
3		 1.7751
2		 1.7724
3		 1.7911
3		 1.7834
3		 1.7765
3
MP2FU 1.7238
2		 1.7502
3		 1.7302
2		 1.7973
2		 1.7589
3		 1.7589
3		 1.7961
3		 1.7853
3		 1.7867
2		 1.7569
2		     1.7793
2		 1.7696
2		 1.7623
3		 1.7850
1		   1.7600
2
MP3         1.7532
3		                          
MP4   1.7591
2		     1.7638
3		     1.7841
1		 1.7900
2		         1.7750
3		        
B2PLYP         1.7545
3		   1.7909
3		                      
Configuration interaction CID   1.7450
2		 1.7236
2		 1.7896
2		 1.7531
3		     1.7766
3		                    
CISD   1.7482
2		 1.7263
2		 1.7923
2		 1.7548
3		     1.7796
2		                    
Quadratic configuration interaction QCISD   1.7518
3		 1.7300
2		 1.7984
2		 1.7598
3		 1.7613
2		 1.7950
3		 1.7835
3		 1.7835
3		 1.7612
2		     1.7770
3		 1.7688
3		        
QCISD(T)         1.7600
3		     1.7819
1		         1.7793
2		 1.7716
2		   1.7894
2		 1.7805
2		  
Coupled Cluster CCD   1.7467
2		 1.7248
2		 1.7922
2		 1.7555
3		 1.7570
2		 1.7907
2		 1.7794
3		 1.7809
2		 1.7572
2		     1.7725
3		 1.7667
2		   1.7821
2		 1.7724
2		  
CCSD         1.7573
3		     1.7786
1		                    
CCSD(T)         1.7567
1		 1.7567
1		   1.7812
1		     1.7710
1		   1.7787
2		 1.7710
2		   1.7885
2		 1.7796
2		  
CCSD(T)=FULL         1.7592
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 1.8386
3		 1.7893
3		 1.7863
3		 1.7499
3		 1.7745
3		 1.8056
3
density functional B1B95 1.8400
1		 1.7951
1		        
B3LYP 1.8406
3		 1.7958
3		 1.8122
3		 1.7741
3		 1.7808
3		 1.8297
3
Moller Plesset perturbation MP2FC 1.8590
3		 1.8162
3		 1.8190
3		 1.7814
3		 1.7937
3		 1.8400
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.