National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CCH2 (vinylidene)

Experimental Electron Affinity is 0.49 ± 0.006 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
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G2 0.489
G3 0.546
G4 0.545
CBS-Q 0.540

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 daug-cc-pVTZ
hartree fock HF -4.499 -0.836 -0.836 -0.701 -0.777 -0.787 -0.079 -0.415 -0.430 -0.773 -0.087   -0.513 -0.306 -0.197 -0.046 -0.089 -0.091  
ROHF   -0.965 -0.965 -0.834 -0.938 -0.948 -0.334 -0.576 -0.591       -0.677 -0.477   -0.927 -0.752    
density functional BLYP -4.028 -0.580 -0.580 -0.417 -0.449 -0.456 0.576 0.055 0.044 -0.409     -0.128 0.217          
B1B95 -3.971 -0.498 -0.498 -0.371 -0.408 -0.504 0.418 0.003 -0.011       -0.128 0.129          
B3LYP -3.843 -0.368 -0.368 -0.217 -0.254 -0.262 0.662 0.208 0.195 -0.225   0.501 0.047 0.353 0.492 0.694 0.667 0.669  
B3LYPultrafine         -0.254   0.662             0.354          
B3PW91 -3.764 -0.216 -0.216 -0.096 -0.127 -0.135 0.673 0.294 0.280 -0.105     0.150 0.416          
mPW1PW91 -3.774 -0.220 -0.220 -0.103 -0.134 -0.143 0.660 0.279 0.265 -0.115     0.141 0.398          
M06-2X     -0.412               0.493                
PBEPBE -3.908 -0.337 -0.337 -0.201 -0.228 -0.237 0.703 0.231 0.217 -0.202     0.068 0.377     0.741    
PBEPBEultrafine         -0.228                            
TPSSh         -0.160   0.641     -0.136       0.381          
wB97X-D     -0.358   -0.262   0.570   0.148     0.430 -0.033 0.276     0.551    
B97D3   -0.385     -0.280   0.621   0.161   0.619 0.453   0.311     0.642   0.828
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -5.229 -1.056 -1.056 -0.870 -0.774 -0.732 0.206 -0.258 -0.207 -0.539   0.069 -0.312 0.104   0.432 0.462    
MP2=FULL -5.233 -1.058 -1.058 -0.872 -0.773 -0.733 0.205 -0.256 -0.206 -0.542     -0.314 0.093   0.429 0.447    
MP3=FULL         -0.813   0.126                        
MP4   -1.124     -0.845                            
B2PLYP=FULLultrafine         -0.473               -0.120 0.210     0.538    
Configuration interaction CID   -1.075 -1.075 -0.892 -0.826     -0.341                      
CISD   -1.028 -1.028 -0.843 -0.802     -0.321                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   -1.023 -1.023 -0.822 -0.776 -0.724 0.168 -0.269 -0.207 -0.517     -0.303 0.086          
QCISD(T)         -0.783                            
Coupled Cluster CCD   -1.126 -1.126 -0.935 -0.850 -0.799 0.084 -0.338 -0.277 -0.591     -0.379 0.025          
CCSD         -0.775   0.578   -0.208                    
CCSD(T)         -0.783   0.621   -0.205       -0.305 0.115   0.453 0.473    
CCSD(T)=FULL         -0.783               -0.308 0.099   0.450      
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 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 -0.198 -0.301 -0.080 -0.219 -0.239 -0.233     -0.194
density functional B3LYP 0.287 0.227 0.466 0.389 0.246 0.245     0.490
PBEPBE                 0.509
Moller Plesset perturbation MP2 -0.338 -0.260 -0.154 -0.094 -0.348 -0.346     0.254
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.