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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 | -588.6697943 | -589.0043933 | 0.3345990 | 0.0000000 | 589.0043933 | ||||||
cm-1 | 2060.8 | 1843.5 | 217.3 | ||||||||
eV | -16018.520 | 0.256 | -16018.264 | -16027.625 | 0.229 | -16027.396 | 9.105 | 0.027 | 9.132 | 0.000 | 16027.625 |