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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 | -130.0819547 | -130.4528464 | 0.3708918 | 0.0000000 | 130.4528464 | ||||||
cm-1 | 2934.1 | 2969.5 | -35.4 | ||||||||
eV | -3539.710 | 0.364 | -3539.346 | -3549.802 | 0.368 | -3549.434 | 10.092 | -0.004 | 10.088 | 0.000 | 3549.802 |