III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for NO (Nitric oxide)
Experimental Electron Affinity is 0.026 ± 0.005 eVPlease note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
composite | G2 | -0.030 |
---|---|---|
G3 | 0.033 | |
G3B3 | 0.034 | |
G3MP2 | 0.011 | |
G4 | 0.024 | |
CBS-Q | 0.072 |
Electron Affinities in eV
Electron Affinities in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.251 | -0.428 | 0.285 | -0.423 | 0.128 | 0.131 | -0.549 | ||
ROHF | -0.762 | |||||||||
density functional | BLYP | -0.115 | ||||||||
B1B95 | -0.200 | |||||||||
B3LYP | 0.577 | -0.031 | 0.618 | 0.018 | 0.414 | 0.406 | 0.049 | |||
B3LYPultrafine | 0.049 | |||||||||
B3PW91 | 0.004 | |||||||||
mPW1PW91 | -0.027 | |||||||||
M06-2X | -0.063 | |||||||||
PBEPBE | -0.104 | |||||||||
PBEPBEultrafine | -0.104 | |||||||||
PBE1PBE | -0.068 | |||||||||
HSEh1PBE | -0.056 | |||||||||
TPSSh | -0.082 | |||||||||
wB97X-D | 0.468 | -0.141 | 0.522 | -0.086 | 0.349 | 0.343 | -0.059 | |||
B97D3 | -0.054 | |||||||||
Moller Plesset perturbation | MP2 | 0.467 | -0.381 | 0.467 | -0.368 | 0.241 | 0.241 | -0.356 | ||
MP2=FULL | -0.364 | |||||||||
ROMP2 | -0.460 | |||||||||
MP3 | -0.288 | |||||||||
MP3=FULL | -0.294 | |||||||||
MP4 | -0.325 | |||||||||
MP4=FULL | -0.332 | |||||||||
B2PLYP | -0.202 | |||||||||
B2PLYP=FULL | -0.203 | |||||||||
B2PLYP=FULLultrafine | 3.702 | |||||||||
Configuration interaction | CID | -0.374 | ||||||||
CISD | -0.377 | |||||||||
Quadratic configuration interaction | QCISD | -0.343 | ||||||||
QCISD(T) | -0.379 | |||||||||
QCISD(T)=FULL | -0.382 | |||||||||
QCISD(TQ) | -0.397 | |||||||||
QCISD(TQ)=FULL | -0.399 | |||||||||
Coupled Cluster | CCD | -0.310 | ||||||||
CCSD | -0.332 | |||||||||
CCSD=FULL | -0.335 | |||||||||
CCSD(T) | -0.358 | |||||||||
CCSD(T)=FULL | -0.361 |