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Release 19April 2018
NIST Standard Reference Database 101
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III.F.2.

Completed calculations for NO- (nitric oxide anion)

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 s1ov s2ov
PM3 s1ov s2ov
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e s2e
G3MP2 s1e
G4 s1e s2e
CBS-Q s1e s2e

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov
ROHF   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1dnf
density functional LSDA s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov       s1ov s2ov s1ov s2ov   s1ov s2ov s2ov   s1ov s2ov    
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s1ov   s1ov s2ov s1ov s1ov
B1B95 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s1ov
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov
B3LYPultrafine   s1ov     s1ov s2ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s2ov     s1ov s1ov
B3PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s1ov   s1ov s2ov s1ov s1ov
mPW1PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s1ov   s1ov s2ov s1ov s1ov
M06-2X s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s1ov
PBEPBEultrafine   s1ov     s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
PBE1PBE s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
HSEh1PBE s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov   s1ov s1ov     s1ov s1ov
TPSSh s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov   s1ov s1ov
wB97X-D s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov   s1ov s1ov
B97D3 s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov   s1ov s1o
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov
MP2=FULL s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov
ROMP2 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov       s1dnf  
MP3         s1ov s2ov   s1ov s2o       s1ov s1ov s1ov s1ov s1ov           s1ov s1ov
MP3=FULL   s1ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
MP4   s1ov s2ov     s1ov s2ov       s1ov s2ov   s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
MP4=FULL   s1ov     s1ov       s1ov   s1ov   s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
B2PLYP s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov   s1ov s1ov     s1ov s1ov
B2PLYP=FULL s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
B2PLYP=FULLultrafine s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
Configuration interaction CID   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov     s1ov   s1ov s1ov s1ov           s1ov s1ov
CISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov     s1ov   s1ov s1ov s1ov           s1ov s1ov
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s1ov   s1ov s2ov s1dnf s1ov
QCISD(T)         s1ov s2ov     s1ov     s1ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s1ov
QCISD(T)=FULL         s1ov   s1ov       s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
QCISD(TQ)         s1ov   s1ov       s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
QCISD(TQ)=FULL         s1ov   s1ov       s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1o   s1ov s1ov
Coupled Cluster CCD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s1ov
CCSD         s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
CCSD=FULL         s1ov         s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
CCSD(T)         s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov
CCSD(T)=FULL         s1ov s2ov           s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s1ov     s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
ROHF s1ov s1dnf                
density functional BLYP s1ov s1ov                
B1B95 s1ov s1ov                
B3LYP s1ov s1ov     s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
B3LYPultrafine s1ov s1ov                
B3PW91 s1ov s1ov                
mPW1PW91 s1ov s1ov                
M06-2X s1ov s1ov                
PBEPBE s1ov s1ov                
PBEPBEultrafine s1ov s1ov                
PBE1PBE s1ov s1ov                
HSEh1PBE s1ov s1ov                
TPSSh s1ov s1ov                
wB97X-D s1ov s1ov     s1ov s1ov s1ov s1ov s1ov s1ov
B97D3 s1ov s1o                
Moller Plesset perturbation MP2 s1ov s1ov     s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
MP2=FULL s1ov s1ov                
ROMP2 s1dnf                  
MP3 s1ov s1ov                
MP3=FULL s1ov s1ov                
MP4 s1ov s1ov                
MP4=FULL s1ov s1ov                
B2PLYP s1ov s1ov                
B2PLYP=FULL s1ov s1ov                
B2PLYP=FULLultrafine s1ov s1ov                
Configuration interaction CID s1ov s1ov                
CISD s1ov s1ov                
Quadratic configuration interaction QCISD s1dnf s1ov                
QCISD(T) s1ov s1ov                
QCISD(T)=FULL s1ov s1ov                
QCISD(TQ) s1ov s1ov                
QCISD(TQ)=FULL s1ov s1ov                
Coupled Cluster CCD s1ov s1ov                
CCSD s1ov s1ov                
CCSD=FULL s1ov s1ov                
CCSD(T) s1ov s1ov                
CCSD(T)=FULL s1ov s1ov                

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// B3LYP/6-31G* s1e s2e    
MP2FC// MP2FC/6-31G*   s2e  
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1e s2e    
CCSD(T)//B3LYP/6-31G(2df,p) s1e   s1e
CCSD// MP2FC/6-31G*   s2e  
CCSD(T)// MP2FC/6-31G*   s2e  
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.