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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 | -528.8403306 | -529.2007212 | 0.3603905 | 0.0000000 | 529.2007212 | ||||||
cm-1 | 433.9 | 395.0 | 38.9 | ||||||||
eV | -14390.477 | 0.054 | -14390.423 | -14400.284 | 0.049 | -14400.235 | 9.807 | 0.005 | 9.812 | 0.000 | 14400.284 |