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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 | -138.1488368 | -138.4595709 | 0.3107341 | 0.0000000 | 138.4595709 | ||||||
cm-1 | 5744.4 | 5261.7 | 482.7 | ||||||||
eV | -3759.221 | 0.712 | -3758.509 | -3767.677 | 0.652 | -3767.024 | 8.456 | 0.060 | 8.515 | 0.000 | 3767.677 |