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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 | -5144.5449310 | -5144.9159399 | 0.3710089 | -5144.5401348 | 0.3758051 | ||||||
cm-1 | 192.3 | 162.2 | 30.1 | ||||||||
eV | -139990.187 | 0.024 | -139990.163 | -140000.283 | 0.020 | -140000.262 | 10.096 | 0.004 | 10.099 | -139990.056 | 10.226 |