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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 | -243.3380141 | -243.7133604 | 0.3753463 | 0.0000000 | 243.7133604 | ||||||
cm-1 | 2954.6 | 3933.2 | -978.6 | ||||||||
eV | -6621.564 | 0.366 | -6621.198 | -6631.778 | 0.488 | -6631.290 | 10.214 | -0.121 | 10.092 | 0.000 | 6631.778 |