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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 | -532.8454934 | -533.0252001 | 0.1797068 | 0.0000000 | 533.0252001 | ||||||
cm-1 | 1113.2 | 1009.4 | 103.8 | ||||||||
eV | -14499.463 | 0.138 | -14499.325 | -14504.353 | 0.125 | -14504.228 | 4.890 | 0.013 | 4.903 | 0.000 | 14504.353 |