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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 | -35.6693449 | -35.9936223 | 0.3242773 | 0.0000000 | 35.9936223 | ||||||
cm-1 | 3643.0 | 3271.2 | 371.8 | ||||||||
eV | -970.612 | 0.452 | -970.161 | -979.436 | 0.406 | -979.031 | 8.824 | 0.046 | 8.870 | 0.000 | 979.436 |