National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for N2O (Nitrous oxide)

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
semi-empirical AM1  
PM3  
PM6  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 -0.582 -0.971 -0.765 -0.605 -0.223 -0.410 -0.431
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 -4.401 -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 -4.159 -1.094 -1.094 -0.302 -0.783 -0.951 -0.070 -0.840 -0.840 -1.101   -0.384   -1.149 -0.576   0.045 -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 -0.178 -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 -0.871   -0.183   -0.915 -0.521   0.074 -0.042  
mPW1PW91 -3.957 -0.818 -0.852 -0.082 -0.696 -0.696 0.152 -0.592 -0.621 -0.880   -0.201   -0.885 -0.512   0.067 -0.057  
M06-2X -3.978 -0.762 -0.762 -0.020 -0.758 -0.758 0.047 -0.601 -0.601 -0.941   -0.160   -0.967 -0.498   -0.024 -0.062  
PBEPBE -4.442 -1.237 -1.236 -0.439 -0.992 -0.992 0.053 -0.837 -0.837 -1.108   -0.321 -0.421 -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   -0.928 -0.928 -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   -0.567 -0.554 -0.355 0.077 -0.090 -0.106
B97D3   -1.103     -0.940   0.005   -0.800   -0.167       -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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   -2.962 -2.962 -1.997 -1.988 -1.988 -0.983 -1.929 -1.929 -1.919   -1.354 -1.243 -2.239 -1.515 -1.177 -0.909 -0.849  
MP2=FULL   -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 -3.739 -0.834 -0.834 0.011 -0.760 -0.760 0.069 -0.675 -0.675 -0.945   -0.228   -0.962 -0.604   0.002 -0.143  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Electron Affinities in eV
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         0.973 -0.066 0.892 -0.272 0.600 0.604
density functional B3LYP         0.633 0.007 0.642 -0.021 0.315 0.308
wB97X-D         0.540 -0.119 0.557 -0.148 0.267 0.263
Moller Plesset perturbation MP2         -1.599 -1.505 -1.490 -1.366 -1.798 -1.795
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.