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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 | -398.3174729 | -398.6982620 | 0.3807891 | 0.0000000 | 398.6982620 | ||||||
cm-1 | 1261.8 | 1319.9 | -58.1 | ||||||||
eV | -10838.770 | 0.156 | -10838.613 | -10849.131 | 0.164 | -10848.968 | 10.362 | -0.007 | 10.355 | 0.000 | 10849.131 |