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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 | -130.0808467 | -130.4499009 | 0.3690542 | 0.0000000 | 130.4499009 | ||||||
cm-1 | 3000.0 | 3064.2 | -64.2 | ||||||||
eV | -3539.680 | 0.372 | -3539.308 | -3549.722 | 0.380 | -3549.342 | 10.042 | -0.008 | 10.035 | 0.000 | 3549.722 |