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Calculated Electron Affininty for Na2 (Sodium diatomic)

18 06 04 13 53
Experimental Electron Affinity is 0.43 ± 0.015 eV
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.
original data displayed. press to display differences

Electron Affinities in eV
Methods with predefined basis sets
composite G2 0.453
G3 0.490
G3B3 0.495
G4 0.601
CBS-Q 0.633

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF -13.375 0.384 0.402 0.367 0.382 0.382 0.442 0.425 0.425 0.389 0.447 0.355 0.427 0.440 0.458 0.453 0.460 0.460 0.440 0.454 0.460
density functional LSDA   0.934 0.444 0.828 0.825 0.825 0.870 0.842 0.842 0.793     0.845 0.840 0.851 0.864 0.854   0.840    
BLYP -12.275 0.303 0.014 0.289 0.289 0.289 0.369 0.315 0.315 0.268 0.347 0.285 0.310 0.316   0.363 0.353     0.414 0.404
B1B95 -12.505   0.174 0.295 0.301 0.301 0.361 0.328 0.328 0.295 0.345 0.311 0.325 0.339 0.350 0.361 0.360   0.339 0.364 0.363
B3LYP -12.232 0.428 0.181 0.416 0.417 0.417 0.480 0.441 0.441 0.400 0.461 0.417 0.438 0.443 0.460 0.475 0.469 0.465 0.443 0.479 0.472
B3LYPultrafine   0.428     0.417 0.417 0.480 0.441   0.400 0.461 0.417 0.438 0.443   0.475 0.469     0.479 0.472
B3PW91 -12.276 0.543 0.539 0.515 0.513 0.513 0.553 0.534 0.534 0.501 0.539 0.517 0.537 0.539   0.554 0.550     0.554 0.551
mPW1PW91 -12.351 0.534 0.529 0.503 0.502 0.502 0.547 0.528 0.528 0.492 0.534 0.511 0.528 0.533   0.549 0.546   0.533 0.549 0.547
M06-2X -12.659 0.273 0.134 0.384 0.410 0.410 0.468 0.426 0.426 0.405 0.449 0.397 0.401 0.408   0.451 0.441     0.454 0.447
PBEPBE -12.318 0.515 0.288 0.477 0.475 0.475 0.530 0.495 0.495 0.454 0.509 0.479 0.500 0.499 0.507 0.528 0.519 0.512 0.499 0.541 0.529
PBEPBEultrafine   0.514     0.475 0.475 0.530 0.495   0.454 0.509 0.479 0.500 0.499   0.528 0.519     0.541 0.529
PBE1PBE -12.440 0.367 0.367 0.487 0.486 0.486 0.533 0.512 0.512 0.473 0.520 0.495 0.513 0.517   0.534 0.532     0.534 0.532
HSEh1PBE -12.359 0.515 0.354 0.482 0.481 0.481 0.531 0.509 0.509 0.469 0.518 0.490 0.509 0.514   0.533 0.529     0.534 0.530
TPSSh -12.442 0.545 0.541 0.499 0.496 0.496 0.533 0.513 0.513 0.490 0.520 0.499 0.522 0.523 0.526 0.536 0.534 0.529   0.536 0.535
wB97X-D -12.325 0.368 0.375 0.334 0.341 0.341 0.384 0.361 0.361 0.335 0.371 0.352 -0.226 0.374 0.387 0.391 0.388 0.386   0.392 0.388
B97D3 -12.249 0.471 0.484 0.491 0.509 0.509 0.554 0.510 0.510 0.508 0.537 0.500 0.514 0.512 0.546 0.553 0.551 0.547     0.568
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -13.477 0.263 0.246 0.238 0.216 0.216 0.285 0.275 0.275 0.204 0.281 0.282 0.261 0.263 0.274 0.295 0.282 0.277 0.263 0.295 0.282
MP2=FULL -13.534 0.262 0.242 0.235 0.208 0.208 0.276 0.258 0.258 0.149 0.241 0.277 0.258 0.222 0.168 0.287 0.232     0.286 0.239
MP3         0.198   0.270       0.273 0.286 0.238 0.255              
MP3=FULL         0.192   0.263                            
MP4   0.265     0.212       0.280   0.291 0.307 0.251 0.273   0.292 0.293        
MP4=FULL   0.264     0.207       0.269   0.266   0.250 0.240   0.287 0.252        
B2PLYP -12.745 0.299 0.144 0.282 0.281 0.281 0.354 0.322 0.322 0.275 0.348 0.305 0.316 0.329   0.361 0.357     0.361 0.358
B2PLYP=FULL -12.755 0.299 0.117 0.281 0.280 0.280 0.354 0.320 0.320 0.261 0.343 0.305 0.317 0.319   0.360 0.344     0.360 0.348
B2PLYP=FULLultrafine -12.755 0.299 0.117 0.281 0.280 0.280 0.354 0.320 0.320 0.261 0.343 0.305 0.317 0.320   0.360 0.344     0.360 0.348
Configuration interaction CID   0.285 0.251 0.261 0.224     0.286     0.285   0.253 0.269           0.289 0.286
CISD     0.382 0.381 0.355                 0.406              
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.413 0.391 0.389 0.364 0.364 0.431 0.424 0.424 0.355 0.430 0.422 0.398 0.417   0.433 0.434   0.417 0.434 0.435
QCISD(T)         0.373     0.434     0.448 0.426 0.410 0.434   0.450 0.453     0.451 0.454
QCISD(T)=FULL         0.370   0.440       0.430   0.412 0.402 0.358 0.446 0.413 0.158   0.447 0.421
Coupled Cluster CCD   0.285 0.251 0.261 0.224 0.224 0.291 0.286 0.286 0.208 0.285 0.320 0.253 0.269   0.288 0.286     0.289 0.286
CCSD         0.358 0.358 0.426 0.418 0.418 0.348 0.424 0.419 0.391 0.410 0.424 0.427 0.428 0.428   0.428 0.429
CCSD=FULL         0.355         0.307 0.409 0.417 0.392 0.378 0.329 0.423 0.388     0.423 0.396
CCSD(T)         0.369 0.369 0.440 0.430 0.430 0.364 0.443 0.424 0.405 0.428 0.444 0.445 0.448 0.448 0.428 0.446 0.449
CCSD(T)=FULL         0.366           0.424 0.422 0.407 0.396 0.351 0.441 0.407 0.152   0.442 0.415
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.447 0.510 0.447 0.461 0.383 0.367     0.416
density functional BLYP                 0.287
B1B95                 0.312
B3LYP 0.405 0.445 0.468 0.465 0.351 0.416     0.420
B3LYPultrafine                 0.420
B3PW91                 0.521
mPW1PW91                 0.515
M06-2X                 0.407
PBEPBE                 0.479
PBEPBEultrafine                 0.479
PBE1PBE                 0.498
HSEh1PBE                 0.493
TPSSh                 0.504
wB97X-D 0.391 0.467 0.448 0.452 0.331 0.334     0.356
B97D3                 0.503
Moller Plesset perturbation MP2 0.278 0.305 0.344 0.311 0.210 0.238     0.256
MP2=FULL                 0.223
B2PLYP                 0.305
B2PLYP=FULL                 0.302
B2PLYP=FULLultrafine                 0.302
Configuration interaction CID                 0.258
CISD                 0.389
Quadratic configuration interaction QCISD                 0.399
QCISD(T)                 0.413
QCISD(T)=FULL                 0.403
Coupled Cluster CCD                 0.258
CCSD                 0.394
CCSD=FULL                 0.386
CCSD(T)                 0.409
CCSD(T)=FULL                 0.398
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.