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III.G.1.a.

Comparison of levels of theory for H-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 1.1511
2
PM3 1.0994
4
PM6 1.0749
8
composite G2 1.0803
8
G3 1.0803
8
G3B3 1.1130
8
CBS-Q 1.0802
8
molecular mechanics DREIDING 0.9310
1
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-pCVDZ cc-pCVTZ cc-pCVQZ
hartree fock HF 1.0618
10		 1.1024
8		 1.1024
8		 1.0952
8		 1.0803
8		 1.0692
8		 1.2400
8		 1.0589
8		 1.0548
8		 1.0314
10		 0.8970
2		 1.0249
10		 1.0700
8		 1.0612
8		 1.0031
6		 0.9896
7		 0.9684
9		 0.9742
7		 0.9014
1		 0.8980
1		 0.8969
1
ROHF   1.1454
2		 1.1454
2		 1.1437
2		 1.2288
4		 1.1221
2		 1.1339
2		 1.1301
2		 1.1178
2		     1.1232
2		 1.1277
2		 1.1216
2		 1.1219
2		 1.1285
2		 1.1228
2		 1.1222
2		      
density functional LSDA 1.1457
8		 1.1525
8		 1.1525
8		 1.1243
8		 1.1068
8		 1.0969
8		 1.1081
8		 1.0680
8		 1.0422
8		 1.0905
8		   1.1470
2		 1.0903
8		 1.0469
8		   1.0175
8		 1.0753
3		        
SVWN   1.1524
8		     1.1157
7		 1.1472
2		 1.1081
8		 1.1580
2		 1.1440
2		 1.1389
2		     1.1527
2		 1.1459
2		   1.1518
2		 1.1468
2		        
BLYP 1.1395
10		 1.1886
8		 1.1886
8		 1.1620
8		 1.1436
8		 1.1301
8		 1.1347
8		 1.1151
8		 1.1055
8		 1.0854
10		   1.1664
2		 1.1301
8		 1.0967
8		   0.9367
2		          
B1B95 1.1815
6		 1.1941
6		 1.1941
6		 1.1682
6		 1.1498
6		 1.1432
6		 1.1617
6		 1.1226
6		 1.1112
6		 1.1341
6		   1.1440
2		 1.1384
6		 1.1012
6		 1.0466
2		 1.0308
5		 1.0544
4		 1.0084
1		      
B3LYP 1.1145
10		 1.1547
8		 1.1547
8		 1.1289
8		 1.1130
8		 1.1022
8		 1.1159
8		 1.0884
8		 1.1026
7		 1.2767
10		 0.9247
4		 1.0388
10		 1.1020
8		 1.0736
8		 1.0471
6		 1.0173
7		 1.0145
7		 1.0015
7		 0.9270
1		 0.9227
1		  
B3LYPultrafine         1.1130
8		                                
B3PW91 1.1618
7		 1.1469
8		 1.1469
8		 1.1208
8		 1.1050
8		 1.0941
8		 1.1086
8		 1.0766
8		 1.0860
7		 1.0556
10		   1.1465
2		 1.0929
8		 1.0596
8		   0.9233
2		          
mPW1PW91 1.1553
7		 1.1391
8		 1.1645
7		 1.1144
8		 1.0988
8		 1.0877
8		 1.1051
8		 1.0706
8		 1.0578
8		 1.0502
10		   1.1425
2		 1.0866
8		 1.0541
8		   1.0345
4		 1.0678
3		        
M06-2X 1.1472
2		 1.1698
2		 1.1698
2		 1.1611
2		 1.0956
8		 1.1406
2		 1.1422
2		 1.1487
2		 1.1374
2		 1.1353
2		   1.1410
2		 1.1462
2		 1.1401
2		   1.1454
2		 1.1411
2		        
PBEPBE 1.1851
7		 1.1404
10		 1.2028
7		 1.1705
7		 1.0916
10		 1.0801
10		 1.0871
10		 1.0634
10		 1.0818
8		 1.0738
10		 0.9330
4		 1.1602
2		 1.0790
10		 1.0464
10		 1.0818
2		 1.0886
3		 1.0458
4		 1.0228
1		      
PBEPBEultrafine         0.9469
4		                                
HSEh1PBE 1.1631
2		 1.1761
2		 1.1761
2		 1.1668
2		 1.1000
8		 1.1435
2		 1.1451
2		 1.1534
2		 1.1401
2		 1.1364
2		   1.1440
2		 1.1497
2		 1.1425
2		   1.1492
2		 1.1435
2		        
Moller Plesset perturbation MP2FC 1.0430
6		 1.1235
8		 1.1235
8		 1.1196
8		 1.1012
8		 1.0815
8		 1.1477
8		 1.0719
8		 1.0174
8		 1.0989
7		 0.9179
1		 1.0125
10		 1.0737
8		 1.0408
8		 1.0328
6		 1.0067
8		 1.0265
5		 1.0098
6		 0.9198
1		 0.9181
1		 0.9173
1
MP2FU 1.0430
6		 1.1234
8		 1.1469
7		 1.1442
7		 1.1010
8		 1.0812
8		 1.1473
8		 1.0716
8		 1.0317
7		 1.0984
7		   1.1422
2		 1.0735
8		 1.0372
8		 1.0315
6		 0.9965
8		 1.0306
4		 1.0233
5		 0.9195
1		 0.9176
1		 0.9167
1
MP3         1.0952
8		                                
MP4   1.1231
8		     1.0988
8		     0.9181
2		 1.0337
7		         1.0411
8		              
B2PLYP 1.1521
2		 1.1747
2		 1.1747
2		 1.1704
2		 1.1015
8		 1.1439
2		 1.1177
8		 1.1543
2		 1.1388
2		 1.1370
2		   1.1454
2		 1.1487
2		 1.1431
2		   1.1536
2		 1.1465
2		        
Configuration interaction CID   1.1418
7		 1.1418
7		 1.1366
7		 1.0941
8		     1.0632
8		           0.9114
2		              
CISD   1.1206
8		 1.1436
7		 1.1395
7		 1.0953
8		     1.0856
7		           0.9125
2		              
Quadratic configuration interaction QCISD   1.1231
8		 1.1214
8		 1.1443
7		 1.0991
8		 1.0795
8		 1.0922
10		 1.0686
8		 1.0185
8		 1.0956
7		   1.1372
2		 1.0619
8		 1.0702
6		   1.0740
3		 1.0643
3		        
QCISD(T)         1.0989
8		 0.9210
2		 0.9254
2		 0.9182
2		       1.1394
2		 1.1074
6		 1.0702
6		   1.0657
4		 1.0564
4		        
Coupled Cluster CCD   1.1209
8		 1.1438
7		 1.1391
7		 1.0966
8		 1.0768
8		 1.1353
8		 1.0663
8		 1.0291
7		 1.0933
7		   1.1351
2		 1.1042
6		 1.0628
6		   1.0550
4		 1.0466
4		        
CCSD         1.0395
5		 0.9202
2		 0.9240
2		 0.9167
2		         1.0654
3		 1.0600
3		              
CCSD(T)   0.9634
1		     1.1573
5		 0.9209
2		 0.9252
2		 0.9181
2		 0.9126
1		   0.9171
2		 1.1391
2		 1.1074
6		 1.0699
6		 1.0306
6		 1.0182
6		 1.0110
6		 1.0084
6		 0.9196
1		 0.9170
1		 0.9164
1
CCSD(T)=FULL         1.0398
5		             1.1388
2		 1.0296
4		 1.0244
4		 1.0293
6		 1.0378
4		 1.0284
4		 1.0072
6		 0.9193
1		 0.9165
1		 0.9158
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 1.2174
8		 1.2052
8		 1.0840
8		 1.0581
8		 1.1614
8		 1.1619
8
density functional B1B95 0.9445
2		 0.9292
2		 0.9393
1		 0.9251
1		 0.9443
1		 0.9444
1
B3LYP 1.1230
8		 1.1103
8		 1.0946
8		 1.0696
8		 1.1238
8		 1.1237
8
Moller Plesset perturbation MP2FC 1.1468
8		 1.1270
8		 1.1028
8		 1.0661
8		 1.1390
8		 1.1391
8
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.