National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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 3.130
G3 3.066
G3B3 3.128
G4 3.037
CBS-Q 3.024

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 -4.570 2.174 2.077 2.298 2.206 2.206 2.434 2.328 2.328 2.105 1.525 2.032 2.122 2.253 2.413 2.337 2.327
ROHF -4.567 2.341 2.299 1.844 2.427 2.427 2.658 2.551 1.885 2.350   2.253 2.371 1.749 1.834 1.816 1.818
density functional LSDA -2.390 -1.194 3.247 3.455 3.352 3.352 3.619 3.532 3.532 3.370   3.260 3.451 3.502 3.633 3.641 3.573
SVWN   3.755     3.352           3.459            
BLYP -3.157 2.532 2.391 2.583 2.469 2.469 2.800 2.719 2.719 2.418   2.296 2.498        
B1B95 -2.884 2.628 2.628 2.811 2.683 2.683 2.905 2.849 2.849 2.601   2.520 2.633 2.832 2.839 2.821 2.906
B3LYP -3.015 2.746 2.589 2.787 2.658 2.658 2.940 2.881 2.990 2.766 2.737 2.482 2.656 2.958 3.096 3.056 3.044
B3LYPultrafine         2.654                        
B3PW91 -2.857 2.913 2.745 2.916 2.783 2.783 2.984 2.952 2.952 2.694   2.619 2.747        
mPW1PW91 -2.904 2.894 2.721 2.897 2.759 2.759 2.963 2.923 2.923 2.663   2.592 2.711        
M06-2X     86.916   2.729                        
PBEPBE -2.883 2.841 2.686 2.863 2.742 2.742 2.999 2.935 2.935 2.664   2.572 2.724 2.864     2.956
PBE1PBE         2.753                        
HSEh1PBE   2.890     2.735   2.951           2.834        
TPSSh         2.757   2.956     2.739     2.709        
wB97X-D     2.875   2.950       3.079       2.929     3.119  
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
Moller Plesset perturbation MP2 -3.435 2.237 2.322 2.391 2.510 2.474 2.775 2.593 2.599 2.780 2.617 2.483 2.849   3.059 3.142  
MP2=FULL -3.445 2.249 2.316 2.402 2.481 2.481 2.767 2.592 2.592 2.773   2.486 2.836     3.135  
ROMP2 -4.760 2.248 2.271 2.375 2.397 2.397 2.634 2.531 2.531 2.316   2.210 2.338 2.482 2.599 2.560 2.556
MP3         2.435                        
MP3=FULL         2.547   2.810                    
MP4   2.119     2.413       2.527       2.824        
B2PLYP         2.606               2.693        
Configuration interaction CID   2.248 2.214 2.334 2.326     2.493                  
CISD   2.198 2.169 2.282 2.270     2.445                  
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
Quadratic configuration interaction QCISD   2.253 2.213 2.354 2.377 2.377 2.652 2.495 2.495 2.509   2.238 2.569        
QCISD(T)         2.382             2.338 2.718   2.841 2.980  
Coupled Cluster CCD   2.345 2.368 2.438 2.498 2.498 2.759 2.657 2.657 2.646   2.284 2.705   2.769 2.949  
CCSD         2.290                        
CCSD(T)                       2.343 2.725 2.941 2.863 2.989 3.039
CCSD(T)=FULL         2.390                 2.937     3.036
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

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 2.346 2.226 2.399 2.292 1.395 2.085
density functional B3LYP 2.819 2.641 2.850 2.682 2.739 2.672
Moller Plesset perturbation MP2 2.407 2.650 2.529 2.747 2.963 2.168
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.