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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 | -15.4202637 | -15.8481379 | 0.4278742 | -15.4053728 | 0.4427652 | ||||||
cm-1 | 1797.7 | 2770.4 | -972.8 | ||||||||
eV | -419.607 | 0.223 | -419.384 | -431.250 | 0.343 | -430.906 | 11.643 | -0.121 | 11.522 | -419.202 | 12.048 |