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Calculated Electron Affininty for N2O (Nitrous oxide)

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Experimental Electron Affinity is 0.76 ± 0.1 eV
Please 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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G2 0.010
G3 0.029
G3B3 -0.082
G3MP2 0.013
G4 -0.039
CBS-Q 0.047

Electron Affinities in eV
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 -2.848 -0.479 -0.479 0.262 -0.764 -0.764 -0.139 -0.751 -0.751 -1.012   -0.389 -0.971 -0.765 -0.605 -0.223 -0.410 -0.431 -0.418
density functional LSDA -4.150 -0.931 -0.931 -0.021 -0.549 -0.549 0.505 -0.370 -0.370 -0.662   0.142 -0.763 -0.225   0.466 0.370    
BLYP -4.400 -1.345 -1.345 -0.460 -0.990 -0.990 0.146 -0.805 -0.805 -1.106   -0.239 -1.200 -0.635   0.119 0.024    
B1B95 -4.018 -0.901 -0.901 -0.092 -0.783 -0.783 0.102 -0.667 -0.667 -0.941   -0.384 -0.983 -0.576   0.044 -0.069    
B3LYP -3.982 -0.966 -0.966 -0.101 -0.706 -0.706 0.275 -0.565 -0.565 -0.847   -0.063 -0.912 -0.439 -0.202 0.229 0.113 0.106  
B3LYPultrafine   -0.966     -0.706 -0.706 0.275 -0.565       -0.063 -0.912 -0.439   0.229 0.113    
B3PW91 -4.000 -0.880 -0.880 -0.101 -0.723 -0.723 0.128 -0.607 -0.607 -0.872   -0.183 -0.915 -0.521   0.074 -0.042    
mPW1PW91 -3.957 -0.852 -0.852 -0.082 -0.727 -0.727 0.122 -0.621 -0.621 -0.880   -0.201 -0.916 -0.542   0.067 -0.057    
M06-2X -3.978 -0.765 -0.765 -0.022 -0.758 -0.758 0.047 -0.601 -0.601 -0.941 -0.108 -0.160 -0.968 -0.498   -0.025 -0.062    
PBEPBE -4.442 -1.236 -1.236 -0.439 -0.992 -0.992 0.053 -0.837 -0.837 -1.108   -0.321 -1.186 -0.690   0.025 -0.058    
PBEPBEultrafine   -1.236     -0.992 -0.992 0.053 -0.837       -0.321 -1.186 -0.690   0.025 -0.058    
PBE1PBE -4.081 -0.923 -0.923 -0.148 -0.797 -0.797 0.068 -0.692 -0.692 -0.944   -0.248 -0.986 -0.596   0.017 -0.093    
HSEh1PBE -4.086 -0.946 -0.946 -0.155 -0.799 -0.799 0.074 -0.691 -0.691 -0.949   -0.239 -0.993 -0.595   0.021 -0.093    
TPSSh   -0.927 -0.927 -0.191 -0.795 -0.795 0.072 -0.671   -0.949   -0.244 -0.986 -0.584   0.024 -0.085    
wB97X-D -3.903 -0.874 -0.874 -0.057 -0.695 -0.695 0.148 -0.603 -0.603 -0.857   -0.197 -0.897 -0.554 -0.355 0.077 -0.090 -0.106  
B97D3   -1.103     -0.940   0.005   -0.800   -0.167 -0.343   -0.697     -0.147    
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 -7.962 -2.962 -2.962 -1.997 -1.988 -1.988 -0.983 -1.929 -1.929 -1.919   -1.354 -2.239 -1.515 -1.177 -0.909 -0.849    
MP2=FULL -7.958 -2.964 -2.964 -2.000 -2.000 -2.000 -0.992 -1.935 -1.935 -1.941   -1.355 -2.244 -1.557 -1.182 -0.917 -0.882    
MP3         -1.181   -1.181         -0.635 -1.437 -0.840          
MP3=FULL   -1.686 -1.686 -0.693 -1.198 -1.198 -0.331 -1.157 -1.157 -1.239   -0.639 -1.446 -0.908   -0.291 -0.360    
MP4   -2.765     -1.798       -1.782     -1.207 -2.052 -1.355   -0.662 -0.660    
MP4=FULL   -2.768     -1.810       -1.790       -2.058 -1.406   -0.670 -0.704    
B2PLYP -5.268 -1.481 -1.481 -0.576 -1.073 -1.073 -0.084 -0.971 -0.971 -1.162   -0.442 -1.293 -0.763   -0.087 -0.165    
B2PLYP=FULL -5.269 -1.482 -1.482 -0.577 -1.078 -1.078 -0.088 -0.975 -0.975 -1.172   -0.444 -1.296 -0.783   -0.091 -0.184    
B2PLYP=FULLultrafine         -1.078                       -0.184    
Configuration interaction CID   -1.663 -1.663 -0.721 11.070     -1.173                      
CISD   -1.560 -1.560 -0.605 -1.158     -1.148                      
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   -1.481 -1.481 -0.475 -1.033 -1.033 -0.082 -1.014 -1.014 -1.063   -0.477 -1.293 -0.709   -0.021 -0.103    
QCISD(T)         -1.184     -1.160       -0.590 -1.445 -0.809   -0.112 -0.148    
QCISD(T)=FULL         -1.202   -0.213           -1.455 -0.885   -0.125 -0.223 -0.169  
QCISD(TQ)         -1.118   -0.154           -1.381     -0.080      
QCISD(TQ)=FULL         -1.137   -0.171           -1.391     -0.093      
Coupled Cluster CCD   -1.889 -1.889 -0.918 -1.288 -1.288 -0.401 -1.247 -1.247 -1.287   -0.728 -1.541 -0.921   -0.358 -0.365    
CCSD                   -1.077   -0.496 -1.307 -0.723 -0.433 -0.068 -0.135    
CCSD=FULL         -1.066         -1.118   -0.503 -1.318 -0.801 -0.462 -0.081 -0.212    
CCSD(T)         -1.193 -1.192   -1.172       -0.604 -1.456 2.302 -0.500 -0.130 -0.169 -0.160  
CCSD(T)=FULL         -80.215             -0.611 -1.151 -0.740 -0.528 0.191 -0.089 -0.188  
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

Electron Affinities in eV
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 0.973 -0.066 0.892 -0.272 0.600 0.604     -0.582
density functional B3LYP 0.633 0.007 0.642 -0.021 0.315 0.308     -0.178
PBEPBE                 -0.421
wB97X-D 0.539 -0.119 0.556 -0.147 0.268 0.263      
Moller Plesset perturbation MP2 -1.599 -1.505 -1.490 -1.366 -1.798 -1.795     -1.243
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.