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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 | -286.4110570 | -286.5865586 | 0.1755016 | 0.0000000 | 286.5865586 | ||||||
cm-1 | 1289.3 | 1248.0 | 41.3 | ||||||||
eV | -7793.641 | 0.160 | -7793.481 | -7798.417 | 0.155 | -7798.262 | 4.776 | 0.005 | 4.781 | 0.000 | 7798.417 |