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III.G.1.a.

Comparison of levels of theory for S-Al


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 1.7769
2
PM3 1.9053
3
PM6 1.9992
3
composite G2 2.0441
3
G3 2.0441
3
G3B3 2.0640
3
CBS-Q 2.0441
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 cc-pV(T+d)Z
hartree fock HF 1.9758
3		 2.1714
3		 2.0373
3		 2.1878
3		 2.0443
3		 2.0441
3		 2.0456
3		 2.0426
3		 2.0425
3		 2.0383
3		 2.0179
1		 2.0490
3		 2.0640
3		 2.0467
3		 2.0394
3		 2.0706
3		 2.0477
3		 2.0398
3		 2.0196
1
ROHF   2.1006
1		 2.0058
1		   2.0100
1		 2.0100
1		 2.0103
1		 2.0077
1		         2.0236
1		 2.0099
1		          
density functional LSDA 1.9608
3		 2.0657
3		 2.0418
3		 2.1188
3		 2.0480
3		 2.0480
3		 2.0482
3		 2.0442
3		 2.0442
3		 2.0376
3		     2.0639
3		 2.0435
3		 2.0900
1		 2.0660
3		 2.0478
2		 2.0900
1		  
SVWN   2.1146
3		     2.0717
2		   2.0483
3		                        
BLYP 1.9880
3		 2.1504
3		 2.0747
3		 2.1588
3		 2.0841
3		 2.0841
3		 2.0850
3		 2.0819
3		 2.0817
3		 2.0735
3		     2.0989
3		 2.0798
3		   2.0917
1		      
B1B95 1.9611
3		 2.0681
3		 2.0432
3		 2.1258
3		 2.0477
3		 2.0485
3		 2.0534
2		 2.0463
3		 2.0463
3		 2.0420
3		     2.0661
3		 2.0480
3		 2.0926
1		 2.0750
2		 2.0535
2		 2.0930
1		  
B3LYP 1.9738
3		 2.1365
3		 2.0558
3		 2.1437
3		 2.0639
3		 2.0639
3		 2.0648
3		 2.0620
3		 2.0670
2		 2.0550
3		 2.0452
1		 2.0659
3		 2.0798
3		 2.0614
3		 2.0545
3		 2.0838
3		 2.0619
3		 2.0547
3		 2.0448
1
B3LYPultrafine         2.0640
3		                            
B3PW91 1.9735
2		 2.1273
3		 2.0480
3		 2.1310
3		 2.0530
3		 2.0530
3		 2.0534
3		 2.0506
3		 2.0564
2		 2.0455
3		     2.0700
3		 2.0517
3		   2.0608
1		      
mPW1PW91 1.9698
2		 2.1243
3		 2.0491
2		 2.1277
3		 2.0485
3		 2.0485
3		 2.0489
3		 2.0463
3		 2.0464
3		 2.0415
3		     2.0656
3		 2.0477
3		   2.0566
1		      
M06-2X         2.0476
3		                            
PBEPBE 1.9835
2		 2.1383
3		 2.0683
2		 2.1488
2		 2.0690
3		 2.0690
3		 2.0692
3		 2.0669
3		 2.0669
3		 2.0604
3		 2.0492
1		   2.0853
3		 2.0663
3		 2.1147
1		   2.0561
1		 2.1151
1		 2.0488
1
PBEPBEultrafine         2.0591
1		                            
HSEh1PBE         2.0507
3		                            
Moller Plesset perturbation MP2FC 1.9469
2		 2.1151
3		 2.0320
3		 2.1179
3		 2.0365
3		 2.0365
3		 2.0378
3		 2.0354
3		 2.0355
3		 2.0386
3		   2.0437
3		 2.0607
3		 2.0459
3		 2.0237
1		 2.0731
3		 2.0488
3		 2.0243
1		 2.0271
1
MP2FU 1.9471
2		 2.1157
3		 2.0353
2		 2.1317
2		 2.0346
3		 2.0346
3		 2.0360
3		 2.0354
3		 2.0414
2		 2.0370
2		     2.0596
3		 2.0473
2		 2.0024
1		 2.0548
1		     2.0230
1
MP3         2.0420
3		                            
MP4   2.1475
2		     2.0530
3		     2.0416
1		 2.0552
2		         2.0611
3		          
B2PLYP         2.0551
3		   2.0561
3		                        
Configuration interaction CID   2.1552
2		 2.0415
2		 2.1627
2		 2.0424
3		     2.0402
3		                      
CISD   2.1657
2		 2.0465
2		 2.1731
2		 2.0476
3		     2.0510
2		                      
Quadratic configuration interaction QCISD   2.1762
3		 2.0582
2		 2.1931
2		 2.0608
3		 2.0661
2		 2.0619
3		 2.0574
3		 2.0575
3		 2.0634
2		     2.0896
3		 2.0658
3		         2.0467
1
QCISD(T)         2.0629
3		     2.0482
1		         2.0987
2		 2.0747
2		   2.1108
2		 2.0780
2		    
Coupled Cluster CCD   2.1544
2		 2.0446
2		 2.1616
2		 2.0462
3		 2.0514
2		 2.0532
2		 2.0439
3		 2.0497
2		 2.0532
2		     2.0748
3		 2.0615
2		   2.0948
2		 2.0647
2		    
CCSD         2.0545
3		     2.0396
1		                      
CCSD(T)   2.1472
1		     2.0482
1		 2.0482
1		 2.0484
1		 2.0441
1		 2.0441
1		   2.0463
1		   2.0942
2		 2.0660
3		 2.1011
1		 2.1070
2		 2.0750
2		   2.0479
1
CCSD(T)=FULL         2.0604
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 2.1916
3		 2.0526
3		 2.1880
3		 2.0531
3		 2.1843
3		 2.1810
3
density functional B1B95 2.1401
1		 2.0650
1		        
B3LYP 2.1550
3		 2.0983
2		 2.1551
3		 2.0768
3		 2.1526
3		 2.1320
3
Moller Plesset perturbation MP2FC 2.1294
3		 2.0585
3		 2.1253
3		 2.0501
3		 2.1237
3		 2.1040
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.