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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 | -323.4353091 | -323.9874445 | 0.5521354 | 0.0000000 | 323.9874445 | ||||||
cm-1 | 2162.3 | 2643.3 | -480.9 | ||||||||
eV | -8801.122 | 0.268 | -8800.854 | -8816.147 | 0.328 | -8815.819 | 15.024 | -0.060 | 14.965 | 0.000 | 8816.147 |