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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 | -75.4708683 | -75.8687356 | 0.3978673 | 0.0000000 | 75.8687356 | ||||||
cm-1 | 653.8 | 907.9 | -254.1 | ||||||||
eV | -2053.667 | 0.081 | -2053.586 | -2064.493 | 0.113 | -2064.381 | 10.827 | -0.031 | 10.795 | 0.000 | 2064.493 |