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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for NaLi (lithium sodium)

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 PM6  
composite G2 0.452
G3 0.496
G3B3 0.504
G4 0.610
CBS-Q 0.628

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 cc-pV(T+d)Z
hartree fock HF -5.152 0.405 0.417 0.321 0.344 0.344 0.449 0.446 0.446 0.349 0.249 0.447 0.462 0.481 0.480 0.486 0.485 0.462
density functional LSDA -3.771 0.875 0.835 0.764 0.769 0.769 0.856 0.835 0.835 0.757   0.835 0.840   0.863     0.840
SVWN   0.833     0.769   0.856       0.761              
BLYP -4.350 0.293 0.295 0.227 0.231 0.231 0.362 0.306 0.306 0.227   0.304 0.313         0.313
B1B95 -4.532 0.347 0.311 0.238 0.254 0.254 0.359 0.321 0.321     0.319 0.335     0.377   0.335
B3LYP -4.281 0.415 0.417 0.350 0.355 0.355 0.464 0.428 0.428 0.351 0.346 0.426 0.435 0.453 0.472   0.466 0.435
B3LYPultrafine         0.355                     0.466    
B3PW91 -4.306 0.537 0.537 0.467 0.472 0.472 0.547 0.534 0.534 0.466   0.534 0.540         0.540
mPW1PW91 -4.345 0.528 0.529 0.457 0.462 0.462 0.543 0.528 0.528 0.458   0.526 0.534         0.534
M06-2X     0.270   0.270                          
PBEPBE -4.260 0.512 0.511 0.437 0.440 0.440 0.536 0.505 0.505 0.433   0.507 0.511         0.511
PBE1PBE         0.447                          
HSEh1PBE   0.510     0.441   0.528           0.517          
TPSSh         0.468   0.537     0.469     0.537          
wB97X-D     0.349   0.290   0.372   0.350   0.288 0.372 0.362     0.382    
B97D3   0.509     0.485       0.538             0.583    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 -5.208 0.254 0.241 0.172 0.151 0.151 0.261 0.254 0.254 0.133 0.154 0.240 0.240 0.248 0.278 0.262   0.240
MP2=FULL -5.159 0.252 0.238 0.170 0.146 0.146 0.255 0.243 0.243 0.079   0.235 0.220 0.176       0.220
MP3         0.121                          
MP3=FULL         0.118   0.227                      
MP4   0.236     0.132                          
B2PLYP         0.214               0.309          
Configuration interaction CID   0.261 0.235 0.187 0.148     0.247                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.412 0.396 0.338 0.312 0.312 0.415 0.414 0.414 0.298   0.387 0.408         0.408
QCISD(T)         0.322             0.401 0.425   0.445 0.449   0.425
Coupled Cluster CCD   0.261 0.235 0.187 0.148 0.148 0.250 0.247 0.247 0.128   0.216 0.232         0.232
CCSD         0.306                          
CCSD(T)         0.317             0.395 0.419   0.439 0.443   0.419
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 cc-pV(T+d)Z

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 0.420 0.465 0.466 0.485 0.412 0.411
density functional B3LYP 0.376 0.403 0.455 0.456 0.368 0.414
Moller Plesset perturbation MP2 0.257 0.252 0.326 0.289 0.237 0.257
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.