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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 | -540.4272924 | -540.7455120 | 0.3182196 | 0.0000000 | 540.7455120 | ||||||
cm-1 | 1217.7 | 1041.1 | 176.6 | ||||||||
eV | -14705.775 | 0.151 | -14705.624 | -14714.434 | 0.129 | -14714.305 | 8.659 | 0.022 | 8.681 | 0.000 | 14714.434 |