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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 | -27.5206729 | -27.8643271 | 0.3436542 | 0.0000000 | 27.8643271 | ||||||
cm-1 | 10192.2 | 10747.2 | -555.0 | ||||||||
eV | -748.876 | 1.264 | -747.612 | -758.227 | 1.332 | -756.894 | 9.351 | -0.069 | 9.282 | 0.000 | 758.227 |