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 F (Fluorine atom)

Experimental Electron Affinity is 3.40129 ± 0.000003 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G1 3.461
G2MP2 3.449
G2 3.477
G3 3.401
G3B3 3.414
G3MP2 3.411
G4 3.501

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -10.155 -1.983 -1.983 -0.291 -0.674 -0.394 1.277 0.164 0.164 -0.451   1.193 0.899 -0.252 0.511   1.284 1.195  
density functional SVWN   -0.035     1.965   4.586           3.975            
BLYP -9.351 -1.162 -1.162 0.852 0.847 0.847 3.618 1.707 1.707 0.801       0.968 2.307        
B1B95                     3.272                
B3LYP -9.010 -0.864 -0.864 1.070 1.049 1.049 3.513 1.837 1.837 1.004   3.456 2.918 1.175 2.376   3.561 3.530  
B3LYPultrafine   -0.864 -0.864 1.070 1.049 1.049 3.513 1.837 1.837 1.004 3.456 3.456   1.175 2.376     3.530  
B3PW91 -8.909 -0.717 -0.717 1.140 1.108 1.108 3.385 1.857 1.857 1.061       1.234 2.344        
mPW1PW91 -8.939 -0.746 -0.766 1.067 1.048 1.048 3.286 1.773 1.756 0.981       1.175 2.247       3.249
M06-2X     1.113   1.113                            
PBEPBE -9.186 -0.938 -0.938 1.004 0.985 0.985 3.608 1.791 1.791 0.938   3.545   1.111 2.353        
PBEPBEultrafine   -0.938         -15.994         3.545           3.651  
PBE1PBE         0.978                            
HSEh1PBE         0.972                            
TPSSh         0.921   3.271     0.872         2.187        
wB97X-D     -0.661   1.163       1.878           2.329     3.363  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -10.155 -1.225 -1.225 0.860 1.070 1.070 3.402 1.608 1.608 1.211   3.538 2.718 1.055 2.395   3.544    
MP2=FULL -10.155 -1.223 -1.223 0.861 1.074 1.074 3.406 1.616 1.616 1.217       1.059 2.403        
MP3         0.866   0.567                        
MP3=FULL         0.868   2.912                        
MP4   -1.298     0.873       1.408           2.167     3.618  
Configuration interaction CID   -1.333 -1.333 0.674 0.794     1.269                      
CISD   -1.332 -1.332 0.668 0.785     1.274                      
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -1.301 -1.301 0.730 0.864 0.864 3.068 1.366 1.366 0.991                  
QCISD(T)         0.863                            
Coupled Cluster CCD   -1.303 -1.303 0.737 0.873 0.873 2.978 1.360 1.360 0.997           2.633     3.168
CCSD         0.866                            
CCSD(T)         0.864             3.216   0.840 2.123 2.740 3.226 3.312 3.379
CCSD(T)=FULL             3.029             0.843 2.130 2.749 3.228 3.317 3.386
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) 6-311+G(3df,2pd) 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 0.740 0.649 0.791 0.733 0.516 0.518
density functional B1B95       2.469    
B3LYP 2.242 2.201 2.341 2.345 2.107 2.102
B3LYPultrafine       2.349 2.107  
Moller Plesset perturbation MP2 2.151 2.362 2.298 2.507 1.932 1.941
ROMP2 -0.771   -1.107   -1.374 -1.401
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.