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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -138.1090396 | -138.4137735 | 0.3047339 | 0.0000000 | 138.4137735 | ||||||
cm-1 | 5737.9 | 5281.1 | 456.8 | ||||||||
eV | -3758.138 | 0.711 | -3757.427 | -3766.430 | 0.655 | -3765.776 | 8.292 | 0.057 | 8.349 | 0.000 | 3766.430 |