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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 | -2398.5481844 | -2398.8955728 | 0.3473884 | 0.0000000 | 2398.8955728 | ||||||
cm-1 | 2820.0 | 2913.8 | -93.8 | ||||||||
eV | -65267.815 | 0.350 | -65267.466 | -65277.268 | 0.361 | -65276.907 | 9.453 | -0.012 | 9.441 | 0.000 | 65277.268 |