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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 | -388.9612831 | -389.2273228 | 0.2660397 | 0.0000000 | 389.2273228 | ||||||
cm-1 | 482.6 | 406.0 | 76.6 | ||||||||
eV | -10584.175 | 0.060 | -10584.115 | -10591.414 | 0.050 | -10591.364 | 7.239 | 0.009 | 7.249 | 0.000 | 10591.414 |