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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 | -451.9256739 | -452.2396206 | 0.3139467 | 0.0000000 | 452.2396206 | ||||||
cm-1 | 715.4 | 745.6 | -30.3 | ||||||||
eV | -12297.523 | 0.089 | -12297.434 | -12306.066 | 0.092 | -12305.973 | 8.543 | -0.004 | 8.539 | 0.000 | 12306.066 |