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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 | -243.3581307 | -243.7391926 | 0.3810619 | 0.0000000 | 243.7391926 | ||||||
cm-1 | 2971.6 | 3960.3 | -988.7 | ||||||||
eV | -6622.112 | 0.368 | -6621.743 | -6632.481 | 0.491 | -6631.990 | 10.369 | -0.123 | 10.247 | 0.000 | 6632.481 |