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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 | -130.0121980 | -130.3704967 | 0.3582987 | 0.0000000 | 130.3704967 | ||||||
cm-1 | 2861.6 | 2884.0 | -22.4 | ||||||||
eV | -3537.812 | 0.355 | -3537.457 | -3547.562 | 0.358 | -3547.204 | 9.750 | -0.003 | 9.747 | 0.000 | 3547.562 |