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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 | -130.0062441 | -130.3736635 | 0.3674194 | 0.0000000 | 130.3736635 | ||||||
cm-1 | 2949.5 | 2994.5 | -45.0 | ||||||||
eV | -3537.650 | 0.366 | -3537.284 | -3547.648 | 0.371 | -3547.277 | 9.998 | -0.006 | 9.992 | 0.000 | 3547.648 |