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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 | -540.7406997 | -541.0695014 | 0.3288018 | 0.0000000 | 541.0695014 | ||||||
cm-1 | 1136.2 | 947.4 | 188.8 | ||||||||
eV | -14714.303 | 0.141 | -14714.162 | -14723.250 | 0.117 | -14723.132 | 8.947 | 0.023 | 8.971 | 0.000 | 14723.250 |