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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 | -895.2924288 | -895.6538049 | 0.3613760 | 0.0000000 | 895.6538049 | ||||||
cm-1 | 3618.8 | 3307.1 | 311.6 | ||||||||
eV | -24362.146 | 0.449 | -24361.697 | -24371.979 | 0.410 | -24371.569 | 9.834 | 0.039 | 9.872 | 0.000 | 24371.979 |