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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 | -204.2025909 | -204.5563690 | 0.3537781 | 0.0000000 | 204.5563690 | ||||||
cm-1 | 2546.6 | 3390.9 | -844.3 | ||||||||
eV | -5556.635 | 0.316 | -5556.319 | -5566.262 | 0.420 | -5565.841 | 9.627 | -0.105 | 9.522 | 0.000 | 5566.262 |