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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 | -5145.3183024 | -5145.7097438 | 0.3914414 | 0.0000000 | 5145.7097438 | ||||||
cm-1 | 181.2 | 160.0 | 21.2 | ||||||||
eV | -140011.231 | 0.022 | -140011.209 | -140021.883 | 0.020 | -140021.863 | 10.652 | 0.003 | 10.654 | 0.000 | 140021.883 |