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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 | -15.3811451 | -15.8041272 | 0.4229822 | 0.0000000 | 15.8041272 | ||||||
cm-1 | 1852.3 | 2731.5 | -879.1 | ||||||||
eV | -418.542 | 0.230 | -418.313 | -430.052 | 0.339 | -429.714 | 11.510 | -0.109 | 11.401 | 0.000 | 430.052 |