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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 | -555.8240539 | -556.2867088 | 0.4626548 | 0.0000000 | 556.2867088 | ||||||
cm-1 | 813.0 | 339.9 | 473.1 | ||||||||
eV | -15124.742 | 0.101 | -15124.641 | -15137.331 | 0.042 | -15137.289 | 12.589 | 0.059 | 12.648 | 0.000 | 15137.331 |