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 | -75.1322642 | -75.5864933 | 0.4542291 | 0.0000000 | 75.5864933 | ||||||
cm-1 | 1517.9 | 1808.3 | -290.4 | ||||||||
eV | -2044.453 | 0.188 | -2044.265 | -2056.813 | 0.224 | -2056.589 | 12.360 | -0.036 | 12.324 | 0.000 | 2056.813 |