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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 | -1.8123752 | -2.2368925 | 0.4245173 | 0.0000000 | 2.2368925 | ||||||
cm-1 | 1733.6 | 2725.8 | -992.2 | ||||||||
eV | -49.317 | 0.215 | -49.102 | -60.869 | 0.338 | -60.531 | 11.552 | -0.123 | 11.429 | 0.000 | 60.869 |