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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 | -15.4434791 | -15.8573703 | 0.4138912 | 0.0000000 | 15.8573703 | ||||||
cm-1 | 1819.3 | 2782.6 | -963.3 | ||||||||
eV | -420.238 | 0.226 | -420.013 | -431.501 | 0.345 | -431.156 | 11.263 | -0.119 | 11.143 | 0.000 | 431.501 |