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 H2O+ (water cation)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/aug-cc-pVQZ
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -76.4463077     -76.4248008     -0.0215069    
cm-1   4763.8     4624.7     139.1  
eV -2080.210 0.591 -2079.619 -2079.625 0.573 -2079.051 -0.585 0.017 -0.568
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).