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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 | -15.4026264 | -15.8274225 | 0.4247961 | 0.0000000 | 15.8274225 | ||||||
cm-1 | 1557.7 | 2805.7 | -1247.9 | ||||||||
eV | -419.127 | 0.193 | -418.934 | -430.686 | 0.348 | -430.338 | 11.559 | -0.155 | 11.405 | 0.000 | 430.686 |