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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 | -7.7373512 | -7.9814778 | 0.2441266 | -7.7248465 | 0.2566313 | ||||||
cm-1 | 171.0 | 641.9 | -470.9 | ||||||||
eV | -210.544 | 0.021 | -210.523 | -217.187 | 0.080 | -217.107 | 6.643 | -0.058 | 6.585 | -210.204 | 6.983 |