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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 | -299.7193111 | -300.0058372 | 0.2865261 | 0.0000000 | 300.0058372 | ||||||
cm-1 | 392.4 | 340.5 | 51.9 | ||||||||
eV | -8155.777 | 0.049 | -8155.729 | -8163.574 | 0.042 | -8163.532 | 7.797 | 0.006 | 7.803 | 0.000 | 8163.574 |