National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XVEntropy data
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XVIIIon data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XX.B.1.a.

List of finished dimer calculations


Methods with predefined basis sets
semi-empirical AM1 6
PM3 16
PM6 16
MNDOd 1
composite G1 18
G2MP2 18
G2 18
G3 9
G3B3 20
G3MP2 12
G4 19
CBS-Q 9
molecular mechanics DREIDING 1
MM3 1

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 12 22 10 10 33 10 25 10 9 10 8 12 22 10 10 9 10 22 13 1
ROHF   2 2 2 2 2 2 2 2       2 2 2 2 2 2 2  
density functional LSDA 17 20 20 19 19 19 18 19 19 18     7 18 19   17 9   10
SVWN   17     17 7 16 7 7 7     15 7 7   7 7    
BLYP 10 10 10 10 29 10 10 10 9 10     7 9 9   1 1    
B1B95 16 19 17 19 17 19 19 17 17 19     7 19 18   17 10   8
B3LYP 10 21 10 10 21 10 22 10 9 18 1 11 22 10 10 11 9 22 12 1
B3LYPultrafine   14     20 3 15 3       11 6 7 8   7 21    
B3PW91 10 10 10 10 10 10 10 10 9 10     7 10 10   1 1   1
mPW1PW91 12 9 10 9 9 10 9 9 9 10     7 9 9   9 9    
M06-2X 9 9 26 9 20 9 9 9 9 9     7 9 9   9 9    
PBEPBE 10 21 9 10 21 10 21 10 9 10 1 11 7 10 10   10 20   1
PBEPBEultrafine   15     21 3 15 3       12 6 7 7   7 19    
PBE1PBE 7 7 7 7 17 7 7 7 7 8     7 7 7   7 7    
HSEh1PBE 9 20 9 9 18 9 20 9 9 9     7 9 20   9 9    
TPSSh   6 6 6 18 6 18 6   17     6 6 18   6 6    
wB97X-D 1 1 20 1 20 1 1 1 20 1     1 1 20 1 1 20 1  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 10 22 10 10 38 10 25 27 9 10   11 22 11 12 8 9 21 8 2
MP2=FULL 9 10 9 9 10 9 10 9 9 9     7 9 9 8 10 11 8  
ROMP2 2 2 2 2 2 2 2 2 2 2     2 2 2   2      
MP3         9   18           6 6 6          
MP3=FULL   1 1 1 18 1 18 1 1 1     6 6 6   1 1    
MP4   9     10     1 9       7 7 9   7 7    
MP4=FULL   7     7       7         7 7   7 7    
B2PLYP 6 6 6 6 16 6 6 6 6 6     6 6 16   6 6    
B2PLYP=FULL 6 6 6 6 6 6 6 6 6 6     6 6 6   6 6    
B2PLYP=FULLultrafine 1 1 1 1 3 1 1 1 1 1     1 1 1   1 1    
Configuration interaction CID   9 9 9 10     10                        
CISD   10 9 7 10 1   9                        
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   7 7 7 10 9 10 10 9 9     7 15 9   9 9    
QCISD(T)         10     2         7 9 9   7 7    
QCISD(T)=FULL         3   3             3 3 3 3 3 3  
QCISD(TQ)         4   3             4 4 3 4 4 2  
QCISD(TQ)=FULL         3   3             3 3 2 3 3 2  
Coupled Cluster CCD   9 9 9 11 9 9 10 9 9     7 15 9   9 9    
CCSD         9   1     1     7 9 9 6 7 7 6  
CCSD=FULL         7   1     1     7 7 7 6 7 7 6  
CCSD(T)   8     20 1 7 2       3 7 8 8 8 9 12 8  
CCSD(T)=FULL         9               7 9 9 8 9 9 8  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp 12 12 12 12 12
HF_cp_opt 12 12 12 11 12
density functional B3LYP_cp 12 12 12 12 12
B3LYP_cp_opt 12 12 12 11 11
B3LYPultrafine_cp 11 11 11 11 11
B3LYPultrafine_cp_opt 11 11 12 11 11
PBEPBE_cp 12 12 12 12 12
PBEPBE_cp_opt 11 12 12 12 12
PBEPBEultrafine_cp 12 12 12 12 12
PBEPBEultrafine_cp_opt 12 12 11 12 12
Moller Plesset perturbation MP2_cp 12 12 12 12 12
MP2_cp_opt 11 11 11 10 7
Coupled Cluster CCSD(T)_cp 12 12 10 2 2
CCSD(T)_cp_opt 2 3 3 2 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.