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III.G.1.a.

Comparison of levels of theory for K-Cl


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 2.7496
1
composite G2 2.7710
1
G3B3 2.6754
1
G4 2.6760
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   2.8291
1
2.7873
1
2.8453
1
2.7710
2
2.7710
1
2.7872
1
2.7536
1
2.7536
1
2.7432
1
2.7459
1
2.8313
1
density functional LSDA 2.6309
1
2.7312
1
2.6808
1
2.7580
1
2.6667
1
2.6667
1
2.6830
1
2.6135
1
2.6135
1
2.6220
1
   
SVWN   2.7312
1
    2.6667
1
  2.6830
1
         
BLYP   2.8133
1
2.7589
1
2.8361
1
2.7481
1
2.7481
1
2.7686
1
2.7051
1
2.7051
1
2.7071
1
   
B1B95         2.7173
1
             
B3LYP   2.7954
1
2.7462
1
2.8168
1
2.7318
1
2.7318
1
2.7510
1
2.6962
1
2.6962
1
2.6942
1
  2.8066
1
B3LYPultrafine         2.7304
1
             
B3PW91   2.7901
1
2.7444
1
2.8104
1
2.7236
1
2.7236
1
2.7402
1
2.6837
1
2.6837
1
2.6846
1
   
mPW1PW91   2.7833
1
2.7381
1
  2.7188
1
2.7188
1
2.7350
1
2.6800
1
2.6800
1
2.6803
1
   
M06-2X         2.7045
1
             
PBEPBE   2.7925
1
2.7419
1
2.8163
1
2.7266
1
2.7266
1
2.7449
1
2.6784
1
2.6784
1
2.6846
1
   
PBEPBEultrafine         2.7255
1
             
PBE1PBE         2.7162
1
             
HSEh1PBE         2.7161
1
             
TPSSh         2.7307
1
  2.7452
1
         
Moller Plesset perturbation MP2   2.8736
1
2.8761
1
2.8615
1
2.7455
2
2.7410
1
2.7618
1
2.6976
1
2.6976
1
2.6913
1
  2.8922
1
MP2=FULL   2.8441
1
2.7825
1
2.8613
1
2.7453
2
2.7407
1
2.7614
1
2.6952
1
2.6952
1
2.6889
1
   
MP3         2.7412
1
  2.7506
1
         
MP3=FULL         2.7505
1
  2.7675
1
         
MP4   2.8822
1
    2.7420
1
             
B2PLYP         2.7311
1
             
Configuration interaction CID   2.8772
1
2.8833
1
2.8613
1
2.7441
1
    2.7098
1
       
CISD   2.8789
1
2.8835
1
2.8624
1
2.7443
1
    2.7101
1
       
Quadratic configuration interaction QCISD   2.8822
1
2.8903
1
2.8645
1
2.7432
1
2.7432
1
2.7629
1
2.7057
1
       
QCISD(T)         2.7428
1
             
Coupled Cluster CCD   2.8795
1
2.8892
1
2.8626
1
2.7426
1
2.7427
1
2.7624
1
2.7048
1
       
CCSD         2.7432
1
             
CCSD(T)         2.7427
1
             
CCSD(T)=FULL         2.7426
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 2.8853
1
  2.8906
1
  2.8126
1
2.8125
1
density functional B1B95 2.8821
1
         
B3LYP 2.8842
1
  2.8858
1
  2.7899
1
2.7896
1
Moller Plesset perturbation MP2 2.8959
1
  2.9029
1
  2.8212
1
2.8212
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.