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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 | -74.9671241 | -75.3153321 | 0.3482080 | 0.0000000 | 75.3153321 | ||||||
cm-1 | 4288.3 | 4848.6 | -560.4 | ||||||||
eV | -2039.959 | 0.532 | -2039.428 | -2049.434 | 0.601 | -2048.833 | 9.475 | -0.069 | 9.406 | 0.000 | 2049.434 |