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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 | -76.9311719 | -77.3314532 | 0.4002814 | 0.0000000 | 77.3314532 | ||||||
cm-1 | 5452.8 | 5618.2 | -165.4 | ||||||||
eV | -2093.404 | 0.676 | -2092.728 | -2104.296 | 0.697 | -2103.599 | 10.892 | -0.021 | 10.872 | 0.000 | 2104.296 |