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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 | -130.1338897 | -130.5063213 | 0.3724316 | 0.0000000 | 130.5063213 | ||||||
cm-1 | 2911.9 | 2952.3 | -40.4 | ||||||||
eV | -3541.123 | 0.361 | -3540.762 | -3551.258 | 0.366 | -3550.892 | 10.134 | -0.005 | 10.129 | 0.000 | 3551.258 |