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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 | -2166.1296414 | -2166.3901072 | 0.2604658 | 0.0000000 | 2166.3901072 | ||||||
cm-1 | 419.9 | 363.9 | 55.9 | ||||||||
eV | -58943.385 | 0.052 | -58943.333 | -58950.473 | 0.045 | -58950.428 | 7.088 | 0.007 | 7.095 | 0.000 | 58950.473 |