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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 | -38.7060683 | -39.0856543 | 0.3795860 | 0.0000000 | 39.0856543 | ||||||
cm-1 | 3431.7 | 3624.3 | -192.5 | ||||||||
eV | -1053.246 | 0.425 | -1052.820 | -1063.575 | 0.449 | -1063.125 | 10.329 | -0.024 | 10.305 | 0.000 | 1063.575 |