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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 | -896.3541489 | -896.6932583 | 0.3391094 | 0.0000000 | 896.6932583 | ||||||
cm-1 | 3849.8 | 3292.9 | 556.9 | ||||||||
eV | -24391.037 | 0.477 | -24390.560 | -24400.264 | 0.408 | -24399.856 | 9.228 | 0.069 | 9.297 | 0.000 | 24400.264 |