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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 | -112.8038899 | -113.3185369 | 0.5146471 | 0.0000000 | 113.3185369 | ||||||
cm-1 | 1115.0 | 1073.4 | 41.6 | ||||||||
eV | -3069.550 | 0.138 | -3069.412 | -3083.554 | 0.133 | -3083.421 | 14.004 | 0.005 | 14.009 | 0.000 | 3083.554 |