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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 | -299.6635500 | -299.9569753 | 0.2934253 | 0.0000000 | 299.9569753 | ||||||
cm-1 | 386.3 | 340.8 | 45.6 | ||||||||
eV | -8154.260 | 0.048 | -8154.212 | -8162.244 | 0.042 | -8162.202 | 7.985 | 0.006 | 7.990 | 0.000 | 8162.244 |