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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 | -129.7837606 | -130.1447580 | 0.3609974 | 0.0000000 | 130.1447580 | ||||||
cm-1 | 2856.9 | 2918.1 | -61.2 | ||||||||
eV | -3531.596 | 0.354 | -3531.242 | -3541.419 | 0.362 | -3541.057 | 9.823 | -0.008 | 9.816 | 0.000 | 3541.419 |