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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 | -76.1684500 | -76.5897666 | 0.4213166 | 0.0000000 | 76.5897666 | ||||||
cm-1 | 3120.1 | 3051.0 | 69.1 | ||||||||
eV | -2072.649 | 0.387 | -2072.262 | -2084.114 | 0.378 | -2083.735 | 11.465 | 0.009 | 11.473 | 0.000 | 2084.114 |