return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Electron Affinity calculation details for H2- (hydrogen diatomic anion)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at LSDA/3-21G
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -1.1641349     -1.0017502     -0.1623846    
cm-1   2090.7     303.1     1787.6  
eV -31.678 0.259 -31.419 -27.259 0.038 -27.221 -4.419 0.222 -4.197
A scaling factor of 0.9836 was used for the vibrational zero-point energy (VZPE).