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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 | -75.4749487 | -75.8710175 | 0.3960688 | 0.0000000 | 75.8710175 | ||||||
cm-1 | 650.7 | 915.5 | -264.8 | ||||||||
eV | -2053.778 | 0.081 | -2053.697 | -2064.555 | 0.114 | -2064.442 | 10.778 | -0.033 | 10.745 | 0.000 | 2064.555 |