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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for SiP (Silicon monophosphide)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 3.146
G3 3.117
G3B3 3.128
CBS-Q 3.059
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -4.551 2.172 2.094 2.298 2.222 2.222 2.451 2.345 2.345 2.121 2.254 2.049 2.138 2.269 2.429 2.353 2.343
ROHF -4.567 2.341 2.299 2.468 2.427 2.427 2.658 2.551 2.551 2.350   2.253 2.371 2.503 2.639 2.586 2.577
density functional LSDA -2.159 3.372 3.247 3.455 3.352 3.352 3.619 3.532 3.532 3.310   3.215 3.394 3.502 3.618 3.589 3.573
SVWN   3.372     3.352   3.619                    
BLYP -3.224 2.541 2.427 2.641 2.548 2.548 2.887 2.752 2.752 2.513   2.397 2.586        
B1B95 -2.884 2.650 2.650 2.859 2.747 2.747 2.977 2.875 2.875 2.685   2.614 2.719 2.832 2.969 2.916 2.906
B3LYP -3.015 2.811 2.700 2.907 2.814 2.814 3.103 2.990 2.990 2.766 2.905 2.665 2.828 2.958 3.096 3.056 3.044
B3LYPultrafine         2.814                        
B3PW91 -2.857 2.943 2.823 3.001 2.903 2.903 3.110 3.032 3.032 2.833   2.771 2.888        
mPW1PW91 -2.904 2.934 2.813 2.993 2.894 2.894 3.103 3.017 3.017 2.817   2.758 2.868        
M06-2X         2.896                        
PBEPBE -3.023 2.782 2.656 2.854 2.753 2.753 3.018 2.907 2.907 2.693   2.609 2.753 2.864     2.956
HSEh1PBE         2.857                        
Moller Plesset perturbation MP2FC -3.418 2.251 2.314 2.403 2.470 2.470 2.769 2.590 2.590 2.763 2.608 2.475 2.828   3.046 3.125  
MP2FU -3.428 2.251 2.305 2.402 2.462 2.462 2.761 2.583 2.583 2.750   2.472 2.816     3.109  
ROMP2 -4.760 2.245 2.276 2.379 2.402 2.402 2.638 2.536 2.536 2.321   2.214 2.342 2.482 2.604 2.560 2.556
MP3         2.463                        
MP4   2.121     2.400       2.527       2.809        
B2PLYP         2.641   2.929                    
Configuration interaction CID   2.176 2.263 2.321 2.398     2.524                  
CISD   2.112 2.229 2.256 2.363     2.490                  
Quadratic configuration interaction QCISD     2.242 2.215 2.380 2.380 2.655 2.511 2.511 2.680   2.385 2.736        
QCISD(T)         2.360             2.369 2.757   2.928 3.033  
Coupled Cluster CCD   2.185 2.311 2.335 2.452 2.452 2.727 2.577 2.577 2.750   2.463 2.811   2.995 3.071  
CCSD         2.403                        
CCSD(T)                       2.385 2.772 2.990 2.946   3.089
CCSD(T)=FULL         2.370                 2.977     3.076
Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.348 2.243 2.400 2.308 1.376 2.086
density functional B3LYP 2.990 2.889 3.016 2.919 2.739 2.738
Moller Plesset perturbation MP2FC 2.408 2.640 2.529 2.733 2.951 2.169
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.