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Completed calculations for NeH (neon hydrogen)

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
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G4 e
CBS-Q e

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov ov ov
ROHF   ov ov ov ov ov ov ov ov     ov ov ov ov ov ov ov  
density functional LSDA ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov    
BLYP ov ov ov ov ov ov ov ov ov ov   ov ov ov          
B1B95 ov     ov     ov ov ov dnf   dnf   dnf   dnf dnf    
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov ov  
B3LYPultrafine   dnf     dnf dnf ov ov       ov dnf ov   ov ov    
B3PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov          
mPW1PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov    
M06-2X ov dnf ov dnf dnfv dnf ov dnf dnf dnf dnf dnf dnf dnf   o ov    
PBEPBE dnf dnf ov ov ov ov ov ov ov ov   ov dnf ov   ov ov    
PBEPBEultrafine   dnf     ov ov ov ov       ov ov ov   ov ov    
PBE1PBE ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov    
HSEh1PBE ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov    
TPSSh   ov ov ov ov ov ov ov   ov   ov ov ov   ov ov    
wB97X-D     ov   ov   ov   ov     ov ov ov     o    
B97D3   ov     ov   ov   ov     ov   ov     ov   o
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 o dnf dnf dnf ov dnf ov ov ov ov   ov ov ov ov ov ov ov  
MP2=FULL dnf ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov ov  
ROMP2 dnf ov ov ov ov ov ov ov ov ov   ov ov ov   ov      
MP3         dnf   ov         ov ov ov          
MP3=FULL         ov   ov         ov ov ov          
MP4   ov     ov       ov     dnf ov ov   ov ov    
MP4=FULL   ov     ov       ov       ov ov   ov ov    
B2PLYP dnf ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov    
B2PLYP=FULL dnf ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov    
B2PLYP=FULLultrafine         ov               ov ov     ov    
Configuration interaction CID         ov                            
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   o dnf dnf dnf dnf ov ov ov ov   ov ov ov   ov ov    
QCISD(T)         ov   ov         dnf ov ov   ov ov    
QCISD(T)=FULL         ov   ov         dnf ov ov   ov ov    
QCISD(TQ)         ov                            
Coupled Cluster CCD   dnf dnf dnf ov dnf ov ov ov ov   ov ov ov   ov ov    
CCSD                       ov ov ov ov ov ov ov  
CCSD=FULL         dnf             ov ov ov ov ov ov ov  
CCSD(T)         ov             dnf ov ov ov ov ov ov  
CCSD(T)=FULL         ov             dnf ov ov ov ov ov ov  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 ov   ov   ov ov     ov
density functional B3LYP ov   ov   ov ov     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 ov   ov   ov ov     ov
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.