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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 | -299.6642567 | -299.9543497 | 0.2900930 | 0.0000000 | 299.9543497 | ||||||
cm-1 | 379.1 | 325.9 | 53.3 | ||||||||
eV | -8154.279 | 0.047 | -8154.232 | -8162.173 | 0.040 | -8162.133 | 7.894 | 0.007 | 7.900 | 0.000 | 8162.173 |