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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 | -534.9048846 | -535.3073168 | 0.4024323 | 0.0000000 | 535.3073168 | ||||||
cm-1 | 553.8 | 431.5 | 122.3 | ||||||||
eV | -14555.502 | 0.069 | -14555.433 | -14566.453 | 0.054 | -14566.399 | 10.951 | 0.015 | 10.966 | 0.000 | 14566.453 |