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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 | -153.8956396 | -154.1345861 | 0.2389464 | 0.0000000 | 154.1345861 | ||||||
cm-1 | 14611.4 | 14131.0 | 480.4 | ||||||||
eV | -4187.713 | 1.812 | -4185.902 | -4194.215 | 1.752 | -4192.463 | 6.502 | 0.060 | 6.562 | 0.000 | 4194.215 |