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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 | -75.4668025 | -75.8838613 | 0.4170588 | 0.0000000 | 75.8838613 | ||||||
cm-1 | 3822.2 | 4391.2 | -569.0 | ||||||||
eV | -2053.556 | 0.474 | -2053.082 | -2064.905 | 0.544 | -2064.360 | 11.349 | -0.071 | 11.278 | 0.000 | 2064.905 |