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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 | -76.9500190 | -77.3635522 | 0.4135331 | 0.0000000 | 77.3635522 | ||||||
cm-1 | 5516.7 | 5725.7 | -208.9 | ||||||||
eV | -2093.917 | 0.684 | -2093.233 | -2105.169 | 0.710 | -2104.459 | 11.253 | -0.026 | 11.227 | 0.000 | 2105.169 |