return to home page

III.G.1.a.

Comparison of levels of theory for Si-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 1.5793
1
PM3 1.5766
8
PM6 1.4576
10
composite G2 1.6008
6
G3 1.5833
10
G3B3 1.6040
10
CBS-Q 1.5910
10
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 1.6016
9		 1.6159
10		 1.5806
10		 1.6640
10		 1.5716
9		 1.5833
10		 1.5906
10		 1.5840
10		 1.5841
10		 1.5694
10		 1.5576
6		 1.5883
10		 1.6234
10		 1.5748
10		 1.5829
6		 1.6088
10		 1.5723
10		 1.5815
6		 1.5537
6
ROHF   1.6302
3		 1.5909
3		 1.6764
2		 1.5961
3		 1.5961
3		 1.6069
3		 1.5987
3		 1.5944
2		       1.6392
3		 1.5880
3		 1.5758
2		 1.6211
2		 1.5833
2		 1.5758
2		  
density functional LSDA 1.6400
10		 1.6155
10		 1.5887
10		 1.6833
10		 1.5975
10		 1.5976
10		 1.6113
10		 1.6026
10		 1.6026
10		 1.5815
10		     1.6350
10		 1.5974
10		 1.6131
2		 1.6335
10		 1.6145
4		 1.6069
2		  
SVWN   1.6348
8		     1.5914
7		   1.6074
8		                        
BLYP 1.6622
9		 1.6597
10		 1.6117
10		 1.7076
10		 1.6216
10		 1.6217
10		 1.6390
10		 1.6294
10		 1.6294
10		 1.6064
10		     1.6586
10		 1.6249
10		   1.6441
6		      
B1B95 1.6355
10		 1.6163
10		 1.5917
10		 1.6827
10		 1.5985
10		 1.5996
10		 1.6117
10		 1.6035
10		 1.6035
10		 1.5865
10		     1.6369
10		 1.5972
10		 1.6159
2		 1.6365
9		 1.6155
4		 1.6100
2		  
B3LYP 1.6414
10		 1.6416
10		 1.5970
10		 1.6888
10		 1.6052
10		 1.6053
10		 1.6198
10		 1.6110
10		 1.6325
4		 1.5907
10		 1.5858
6		 1.6211
10		 1.6428
10		 1.6056
10		 1.6161
6		 1.6633
6		 1.6242
6		 1.6147
6		 1.5811
6
B3LYPultrafine         1.6052
10		                            
B3PW91 1.6545
4		 1.6423
10		 1.5973
10		 1.6884
10		 1.6041
10		 1.6041
10		 1.6164
10		 1.6085
10		 1.6298
4		 1.5900
10		     1.6420
10		 1.6025
10		   1.6220
6		      
mPW1PW91 1.6295
5		 1.6380
10		 1.6101
4		 1.6843
10		 1.6003
10		 1.6003
10		 1.6126
10		 1.6043
10		 1.6045
10		 1.5866
10		     1.6384
10		 1.6178
6		   1.6256
8		 1.6106
2		    
M06-2X 1.6297
2		 1.6372
2		 1.5941
2		 1.6911
2		 1.5969
10		 1.6071
2		 1.6216
2		 1.6128
2		 1.6128
2		 1.5950
2		     1.6462
2		 1.6060
2		   1.6423
2		 1.6069
2		    
PBEPBE 1.6734
4		 1.6582
10		 1.6271
4		 1.7320
4		 1.6183
10		 1.6183
10		 1.6338
10		 1.6242
10		 1.6242
10		 1.6041
10		 1.5992
6		   1.6559
10		 1.6194
10		 1.6390
2		 1.6723
2		 1.6359
4		 1.6332
2		 1.6313
1
PBEPBEultrafine         1.6051
6		                            
HSEh1PBE 1.6386
2		 1.6488
2		 1.6018
2		 1.6987
2		 1.6012
10		 1.6116
2		 1.6279
2		 1.6180
2		 1.6180
2		 1.5981
2		     1.6512
2		 1.6110
2		   1.6492
2		 1.6118
2		    
Moller Plesset perturbation MP2FC 1.6311
4		 1.6350
10		 1.5941
10		 1.6917
10		 1.6083
10		 1.6081
10		 1.6238
10		 1.6045
10		 1.6043
10		 1.5906
9		   1.6179
10		 1.6444
10		 1.6202
6		 1.6125
5		 1.6671
6		 1.6220
6		 1.6125
5		 1.5789
6
MP2FU 1.6314
4		 1.6567
6		 1.6085
4		 1.7169
4		 1.6070
10		 1.6068
10		 1.6218
10		 1.6040
10		 1.6238
4		 1.6045
4		     1.6634
6		 1.6198
4		 1.6062
5		 1.6616
3		 1.6103
2		 1.6028
4		 1.5748
6
MP3         1.6018
10		                            
MP4   1.6642
4		     1.6295
6		     1.6238
2		 1.6281
4		         1.6020
9		          
B2PLYP 1.6333
2		 1.6476
2		 1.6013
2		 1.7019
2		 1.6043
10		 1.6143
2		 1.6193
10		 1.6190
2		 1.6190
2		 1.6002
2		     1.6540
2		 1.6135
2		   1.6548
2		 1.5988
2		    
Configuration interaction CID   1.6492
4		 1.6040
4		 1.7079
4		 1.5981
10		     1.6131
6		                      
CISD   1.6522
4		 1.6064
4		 1.7109
4		 1.5992
10		     1.6154
4		                      
Quadratic configuration interaction QCISD   1.6362
10		 1.6116
4		 1.7197
4		 1.6075
10		 1.6268
4		 1.6426
6		 1.6219
6		 1.6022
10		 1.6084
4		     1.6657
6		 1.6170
5		   1.6538
2		 1.6085
2		   1.6079
1
QCISD(T)         1.6269
6		     1.6219
2		         1.6701
4		 1.6204
4		   1.6779
2		 1.6282
2		    
Coupled Cluster CCD   1.6518
4		 1.6060
4		 1.7120
4		 1.6038
10		 1.6221
4		 1.6372
4		 1.6174
6		 1.6181
4		 1.6039
4		     1.6602
6		 1.6127
4		   1.6580
4		 1.6110
4		    
CCSD         1.6057
10		     1.6184
2		         1.6525
2		 1.6036
2		          
CCSD(T)   1.6635
1		     1.6008
8		 1.6231
2		 1.6498
1		 1.6212
2		 1.6265
1		   1.6225
1		   1.6691
5		 1.6196
5		 1.6002
2		 1.6675
5		 1.6204
5		 1.6014
2		 1.6107
1
CCSD(T)=FULL         1.6261
4		                 1.6057
2		   1.6546
2		 1.6070
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 1.6833
10		 1.5935
10		 1.6752
9		 1.5944
10		 1.6534
10		 1.6659
10
density functional B1B95 1.6682
5		 1.6004
6		        
B3LYP 1.7037
9		 1.6158
9		 1.7035
9		 1.6187
9		 1.6755
9		 1.6873
9
Moller Plesset perturbation MP2FC 1.7193
9		 1.6236
9		 1.7205
10		 1.6285
10		 1.6910
10		 1.6981
9
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.