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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 | -15.3750377 | -15.7877778 | 0.4127401 | 0.0000000 | 15.7877778 | ||||||
cm-1 | 1581.9 | 2756.4 | -1174.5 | ||||||||
eV | -418.376 | 0.196 | -418.180 | -429.607 | 0.342 | -429.266 | 11.231 | -0.146 | 11.086 | 0.000 | 429.607 |