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Completed calculations for C4H2 (Diacetylene)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical PM3 c1ov
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 c1e
CBS-Q c1e

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1o c2ov c1ov c1ov  
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c2ov c1ov c1ov  
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov  
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1ov c1ov  
B3LYPultrafine   c1ov     c1ov c1ov c1ov c1ov       c1ov c1ov c1ov c1o c1ov    
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov   c1ov  
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov  
M06-2X c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1ov c1ov  
PBEPBEultrafine   c1ov     c1ov c1ov c1ov c1ov       c1ov c1ov c1ov c1o c1ov    
PBE1PBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov    
HSEh1PBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov    
TPSSh   c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov   c1ov c1ov c1ov c1ov c1ov    
wB97X-D     c1ov   c1ov   c1ov   c1ov     c1ov c1ov c1ov   c1ov    
B97D3   c1ov     c1ov   c1ov   c1ov   c1ov c1ov   c1ov   c1ov   c1ov
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1o c2ov c1ov c1ov   c1ov c1ov c1ov c1o c2ov c1ov c1ov  
MP2=FULL c1ov c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1o c2ov c1ov c1ov   c1ov c1ov c1ov c1o c1ov c1ov  
MP3         c1ov   c1ov         c1ov c1ov c1ov        
MP3=FULL         c1ov   c1ov         c1ov c1ov c1ov        
MP4   c1o     c1o       c1o     c1ov c1ov c1ov c1o c1o    
MP4=FULL   c1o     c1ov       c1ov       c1ov c1ov c1o c1o    
B2PLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1o c1ov    
B2PLYP=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1o c1ov    
B2PLYP=FULLultrafine         c1ov               c1ov c1ov   c1ov    
Configuration interaction CID   c1o c2ov c1o c2ov c1o c2ov c1ov     c1ov                    
CISD   c1o c2ov c1o c2ov c1o c2ov c1ov     c1ov                    
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1o c2ov c1ov c1ov   c1ov c1ov c1ov c1o c1ov    
QCISD(T)         c1ov             c1ov c1ov c1ov c1o c1o    
QCISD(T)=FULL         c1ov   c1ov           c1ov c1ov c1o c1o    
QCISD(TQ)             c1o             c1dnf c1o c1dnf    
QCISD(TQ)=FULL         c1dnf               c1o   c1o      
Coupled Cluster CCD   c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1o c2ov c1ov c1ov   c1ov c1ov c1ov c1o c1ov    
CCSD         c1ov         c1ov   c1ov c1ov c1ov c1o c1ov    
CCSD=FULL         c1ov         c1ov   c1ov c1ov c1ov c1o c1ov    
CCSD(T)         c1ov             c1ov c1ov c1ov c1o c1o    
CCSD(T)=FULL         c1ov             c1ov c1ov c1ov c1o c1o    
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
density functional B1B95 c1ov c1ov              
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
PBEPBE                 c1ov
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov     c1ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* c1e   c1e     c1e
MP2FC// B3LYP/6-31G* c1e c1e c1e     c1e
MP2FC// MP2FC/6-31G* c1e   c1e c1e c1e c1e
MP4// HF/6-31G* c1e   c1e     c1e
MP4// B3LYP/6-31G*   c1e c1e     c1e
MP4// MP2/6-31G* c1e   c1e     c1e
Coupled Cluster CCSD// HF/6-31G*     c1e     c1e
CCSD(T)// HF/6-31G*     c1e     c1e
CCSD// B3LYP/6-31G* c1e          
CCSD(T)// B3LYP/6-31G* c1e          
CCSD(T)//B3LYP/6-31G(2df,p)     c1e     c1e
CCSD// MP2FC/6-31G* c1e     c1e c1e  
CCSD(T)// MP2FC/6-31G* c1e     c1e c1e  
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.