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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 | -499.5133395 | -499.9267543 | 0.4134148 | 0.0000000 | 499.9267543 | ||||||
cm-1 | 6913.4 | 7989.2 | -1075.8 | ||||||||
eV | -13592.449 | 0.857 | -13591.592 | -13603.699 | 0.991 | -13602.708 | 11.250 | -0.133 | 11.116 | 0.000 | 13603.699 |