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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 | -241.9879533 | -242.3438913 | 0.3559380 | 0.0000000 | 242.3438913 | ||||||
cm-1 | 2703.0 | 3768.5 | -1065.5 | ||||||||
eV | -6584.827 | 0.335 | -6584.492 | -6594.513 | 0.467 | -6594.045 | 9.686 | -0.132 | 9.553 | 0.000 | 6594.513 |