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III.F.2.

Completed calculations for NH2CN (cyanamide)

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 AM1 c1ov
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e c2e
G3MP2 c2e
G4 c1e c2e
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c1ov c2ov c2ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA   c2ov c2ov c1ov c1ov c1ov c1ov c1ov         c1ov c1ov   c1ov c1ov
SVWN   c1ov     c1ov   c1ov                    
BLYP c1ov c2ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov      
B1B95 c1ov c2ov c2ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov  
B3LYP c1ov c2ov c2ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov
B3LYPultrafine         c1ov   c1ov             c1ov     c1ov
B3PW91 c1ov c2ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov      
mPW1PW91 c1ov c2ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov      
M06-2X         c1ov                        
PBEPBE c1ov c2ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov      
PBEPBEultrafine         c1ov                        
PBE1PBE         c1ov                        
HSEh1PBE         c1ov                        
TPSSh         c1ov c2o   c1ov c2o                    
Moller Plesset perturbation MP2 c1ov c2ov c2ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov
MP2=FULL c1ov c2ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov     c1ov
MP3         c1ov   c1o c2o                    
MP3=FULL         c1ov c2o   c1ov c2o                    
MP4 c1ov c2ov     c1ov       c1ov c1ov              
B2PLYP         c1ov                 c1ov c2o      
B2PLYP=FULLultrafine         c1ov                        
Configuration interaction CID   c2ov     c1ov         c1ov              
CISD   c2ov     c1ov         c1ov              
Quadratic configuration interaction QCISD c1ov c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov      
QCISD(T)         c1ov       c1ov                
Coupled Cluster CCD c1ov c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov      
CCSD(T)         c1ov       c1ov                

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c2ov c1ov c2ov c1ov c2ov c2ov
density functional B1B95 c2ov          
B3LYP c2ov c1ov c2ov c1ov c2ov c2ov
Moller Plesset perturbation MP2 c2ov c1ov c2ov c1ov c2ov c2ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G*     c1e  
MP2FC// MP2FC/6-31G*       c2e
MP4// HF/6-31G* c1e   c1e  
MP4// B3LYP/6-31G*   c1e c1e  
MP4// MP2/6-31G*     c1e  
Coupled Cluster CCSD(T)// B3LYP/6-31G* c1e   c1e  
CCSD// MP2FC/6-31G*       c2e
CCSD(T)// MP2FC/6-31G*       c2e

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
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.