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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 | -170.4616009 | -170.8390151 | 0.3774142 | 0.0000000 | 170.8390151 | ||||||
cm-1 | 10356.2 | 10717.0 | -360.8 | ||||||||
eV | -4638.496 | 1.284 | -4637.212 | -4648.766 | 1.329 | -4647.437 | 10.270 | -0.045 | 10.225 | 0.000 | 4648.766 |