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III.G.1.a.

Comparison of levels of theory for F-K


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 PM6 1.8948
1
composite G2 2.1850
1
G3B3 2.1056
1
G4 2.1272
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
hartree fock HF   2.2185
1
2.1380
1
2.2502
1
2.1854
2
2.1850
1
2.2578
1
2.1769
1
2.1769
1
2.1600
1
2.2070
1
2.2970
1
density functional LSDA 2.2461
1
2.2148
1
2.0969
1
2.2313
1
2.1306
1
2.1306
1
2.2045
1
2.0774
1
2.0774
1
2.0854
1
   
SVWN   2.2148
1
    2.1306
1
  2.2047
1
         
BLYP   2.3098
1
2.1580
1
2.3076
1
2.1986
1
2.1986
1
2.2750
1
2.1458
1
2.1458
1
2.1471
1
   
B1B95         2.1660
1
             
B3LYP   2.2626
1
2.1343
1
2.2686
1
2.1741
1
2.1741
1
2.2542
1
2.1362
1
2.1362
1
2.1325
1
  2.3054
1
B3LYPultrafine         2.1737
1
             
B3PW91   2.2532
1
2.1334
1
2.2615
1
2.1690
1
2.1690
1
2.2471
1
2.1304
1
2.1304
1
2.1275
1
   
mPW1PW91   2.2410
1
2.1264
1
  2.1645
1
2.1645
1
2.2421
1
2.1287
1
2.1287
1
2.1240
1
   
M06-2X         2.1619
1
             
PBEPBE   2.2925
1
2.1472
1
2.2936
1
2.1858
1
2.1858
1
2.2606
1
2.1305
1
2.1305
1
2.1350
1
   
PBEPBEultrafine         2.1850
1
             
PBE1PBE         2.1632
1
             
HSEh1PBE         2.1635
1
             
TPSSh         2.1748
1
  2.2467
1
         
Moller Plesset perturbation MP2   2.2780
1
2.1654
1
2.2761
1
2.1786
2
2.1781
1
2.2725
1
2.1612
1
2.1612
1
2.1274
1
  2.3502
1
MP2=FULL   2.2563
1
2.1456
1
2.2760
1
2.1781
2
2.1776
1
2.2718
1
2.1602
1
2.1602
1
2.1257
1
   
MP3         2.1749
1
  2.1755
1
         
MP3=FULL         2.1750
1
  2.2592
1
         
MP4   2.3164
1
    2.1799
1
             
B2PLYP         2.1726
1
             
Configuration interaction CID   2.2593
1
2.1590
1
2.2674
1
2.1767
1
    2.1649
1
       
CISD   2.2692
1
2.1631
1
2.2713
1
2.1770
1
    2.1648
1
       
Quadratic configuration interaction QCISD   2.2909
1
2.1696
1
2.2790
1
2.1793
1
2.1793
1
2.2673
1
2.1676
1
       
QCISD(T)         2.1772
1
             
Coupled Cluster CCD   2.2623
1
2.1604
1
2.2693
1
2.1765
1
2.1765
1
2.2624
1
2.1654
1
       
CCSD         2.1774
1
             
CCSD(T)         2.1774
1
             
CCSD(T)=FULL         2.1769
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 2.2132
1
  2.2178
1
  2.2741
1
2.2850
1
density functional B1B95 2.2109
1
         
B3LYP 2.2141
1
  2.2214
1
  2.2718
1
2.2936
1
Moller Plesset perturbation MP2 2.2366
1
  2.2420
1
  2.2940
1
2.3119
1
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.