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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 | -15.4154240 | -15.8410420 | 0.4256180 | 0.0000000 | 15.8410420 | ||||||
cm-1 | 1615.1 | 2952.9 | -1337.9 | ||||||||
eV | -419.475 | 0.200 | -419.275 | -431.057 | 0.366 | -430.691 | 11.582 | -0.166 | 11.416 | 0.000 | 431.057 |