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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 | -55.4828239 | -55.8822191 | 0.3993953 | 0.0000000 | 55.8822191 | ||||||
cm-1 | 3595.0 | 4004.4 | -409.4 | ||||||||
eV | -1509.764 | 0.446 | -1509.319 | -1520.633 | 0.496 | -1520.136 | 10.868 | -0.051 | 10.817 | 0.000 | 1520.633 |