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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 | -170.3474432 | -170.7326824 | 0.3852392 | 0.0000000 | 170.7326824 | ||||||
cm-1 | 10358.2 | 10745.4 | -387.2 | ||||||||
eV | -4635.390 | 1.284 | -4634.105 | -4645.873 | 1.332 | -4644.540 | 10.483 | -0.048 | 10.435 | 0.000 | 4645.873 |