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

Calculated Electron Affininty for B (Boron atom)

Experimental Electron Affinity is 0.279743 ± 0.000044 eV
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 PM6  
composite G1 0.193
G2MP2 0.102
G2 0.191
G3 0.205
G3B3 0.207
G3MP2 0.082
G4 0.246
CBS-Q 0.166

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 -7.928 -1.252 -1.252 -1.545 -1.778 -1.562 -0.331 -0.825 -0.825 -1.517 -0.467 -0.837 -0.600 -0.471 -0.300 -0.305 -0.305
density functional LSDA -6.807 -0.181 -0.181 -0.490 -0.516 -0.516 1.080 0.366 0.366 -0.441   0.288 0.650 0.808 1.114 1.126 1.134
BLYP -7.469 -0.963 -0.963 -1.269 -1.275 -1.275 0.372 -0.436 -0.436 -1.218   -0.495 -0.132        
B1B95 -7.386 -0.884 -0.884 -1.170 -1.177 -1.177 0.274 -0.407 -0.407 -1.128   -0.438 -0.150 0.009 0.310 0.313 0.326
B3LYP -7.264 -0.771 -0.771 -1.076 -1.082 -1.082 0.415 -0.278 -0.278 -1.030 0.168 -0.324 -0.002 0.152 0.451 0.458 0.465
B3LYPultrafine         -1.082                     0.458  
B3PW91 -7.170 -0.586 -0.586 -0.896 -0.905 -0.905 0.467 -0.132 -0.132 -0.859   -0.171 0.116        
mPW1PW91 -7.192 -0.590 -0.602 -0.911 -0.908 -0.908 0.443 -0.147 -0.160 -0.877   -0.180 0.098        
PBEPBE -7.307 -0.672 -0.672 -0.976 -0.987 -0.987 0.548 -0.186 -0.186 -0.936   -0.229 0.097        
PBE1PBE         -0.948                        
TPSSh         -1.001   0.356           0.020        
Moller Plesset perturbation MP2 -8.194 -1.316 -1.316 -1.605 -1.441 -1.441 -0.053 -0.576 -0.576 -1.169 -0.217 -0.574 -0.187 -0.007 0.144 0.208 0.225
MP2=FULL -8.200 -1.318 -1.318 -1.608 -1.436 -1.436 -0.050 -0.573 -0.573 -1.164   -0.572 -0.181 -0.001 0.144 0.212 0.229
MP3         -1.479   -1.597                    
MP3=FULL         -1.472   -0.045                    
MP4   -1.443     -1.514       -0.605       -0.145     0.279  
Configuration interaction CID   -1.488 -1.488 -1.782 -1.567     -0.669                  
CISD   -1.489 -1.490 -1.784 -1.566     -0.670                  
Quadratic configuration interaction QCISD   -1.486 -1.486 -1.779 -1.558 -1.558 -0.106 -0.658 -0.658 -1.232              
QCISD(T)         -1.554                        
Coupled Cluster CCD   -1.484 -1.484 -1.777 -1.560 -1.560 -0.121 -0.658 -0.658 -1.231              
CCSD         -1.559                        
CCSD(T)         -1.555             -0.636 -0.205 -0.015 0.171 0.234 0.243
CCSD(T)=FULL         -1.547             -0.634 -0.196 -0.005 0.172 0.239 0.250

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 -0.657 -0.689 -0.561 -0.579 -0.558 -0.551
density functional B3LYP -0.185 -0.210 -0.088 -0.094 -0.007 -0.016
Moller Plesset perturbation MP2 -0.667 -0.586 -0.531 -0.444 -0.514 -0.503
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.