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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 | -477.4573278 | -477.7667744 | 0.3094466 | 0.0000000 | 477.7667744 | ||||||
cm-1 | 15730.1 | 16100.6 | -370.5 | ||||||||
eV | -12992.275 | 1.950 | -12990.324 | -13000.695 | 1.996 | -12998.699 | 8.420 | -0.046 | 8.375 | 0.000 | 13000.695 |