National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
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 7
PM3 17
PM6 19
MNDOd 1
composite G1 22
G2MP2 22
G2 22
G3 13
G3B3 24
G3MP2 13
G4 22
CBS-Q 13
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 17 27 15 15 37 15 30 15 14 15 9 13 26 15 15 14 15 27 18 1
ROHF   4 4 4 4 4 4 4 4       4 4 4 4 4 4 4  
density functional LSDA 22 25 25 24 24 24 23 24 24 23     12 23 24   22 14   10
SVWN   21     22 12 20 12 12 12     15 12 12   12 12    
BLYP 15 15 15 15 33 15 15 15 14 15     12 14 14   6 6    
B1B95 21 24 22 24 22 24 24 22 22 24     12 24 23   22 15   8
B3LYP 15 26 15 15 26 15 27 15 14 22 1 12 26 15 15 16 14 27 17 1
B3LYPultrafine   19     25 8 20 8       11 11 12 13   12 26    
B3PW91 15 15 15 15 15 15 15 15 14 15     12 15 15   6 6   1
mPW1PW91 17 14 15 14 14 15 14 14 14 15     12 14 14   14 14    
M06-2X 14 14 30 14 24 14 14 14 14 14     12 14 14   14 14    
PBEPBE 15 26 14 15 26 15 26 15 14 15 1 11 12 15 15   15 25   1
PBEPBEultrafine   20     26 8 20 8       12 11 12 12   12 24    
PBE1PBE 12 12 12 12 21 12 12 12 12 13     12 12 12   12 12    
HSEh1PBE 14 24 14 14 23 14 24 14 14 14     12 14 24   14 14    
TPSSh 4 11 11 11 22 11 22 11 4 20     11 11 22 4 11 11 4  
wB97X-D 6 6 24 6 24 6 24 6 24 6     24 24 24 6 6 24 6  
B97D3 1 20 1 1 20 1 20 1 20 1     1 1 1 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 15 27 15 15 43 15 30 31 14 15   12 26 16 17 13 14 26 13 2
MP2=FULL 13 15 14 14 15 14 15 14 14 14     12 14 14 13 15 16 12  
ROMP2 4 4 4 4 4 4 4 4 4 4     4 4 4   4      
MP3         13   21           10 10 10          
MP3=FULL   5 5 5 21 5 21 5 5 5     10 10 10   5 5    
MP4   13     14     1 13       11 11 13   11 11    
MP4=FULL   11     11       11         11 11   11 11    
B2PLYP 11 11 11 11 20 11 11 11 11 11     11 11 20   11 11    
B2PLYP=FULL 11 10 11 11 10 11 10 11 11 11     11 11 11   11 11    
B2PLYP=FULLultrafine 6 6 6 6 7 6 6 6 6 6     6 6 6   6 6    
Configuration interaction CID   13 13 13 14     14                        
CISD   14 13 11 14 1   13                        
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   11 11 11 14 13 14 14 13 13     11 19 13   13 13    
QCISD(T)         14     6         11 13 13   11 11    
QCISD(T)=FULL         7   7             7 7 7 7 7 7  
QCISD(TQ)         8   7             8 8 6 8 8 5  
QCISD(TQ)=FULL         7   7             7 7 5 7 7 3  
Coupled Cluster CCD   13 13 13 15 13 13 14 13 13     11 19 13   13 13    
CCSD         14   1     6     12 14 14 10 12 12 10  
CCSD=FULL         11   1     5     11 11 11 10 11 11 10  
CCSD(T)   9     24 5 8 6       4 11 12 12 12 13 16 12  
CCSD(T)=FULL         13               11 13 13 12 13 13 12  
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 13 13 13 12 13
density functional B3LYP_cp 12 12 12 12 12
B3LYP_cp_opt 13 13 13 12 12
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 12 13 13 13 13
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 12 12 12 11 8
Coupled Cluster CCSD(T)_cp 12 12 10 2 2
CCSD(T)_cp_opt 3 4 4 3 2
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.