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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 | -170.4616389 | -170.8429733 | 0.3813344 | 0.0000000 | 170.8429733 | ||||||
cm-1 | 10359.0 | 10760.4 | -401.4 | ||||||||
eV | -4638.497 | 1.284 | -4637.213 | -4648.874 | 1.334 | -4647.540 | 10.377 | -0.050 | 10.327 | 0.000 | 4648.874 |