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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 | -15.3736272 | -15.8006407 | 0.4270134 | 0.0000000 | 15.8006407 | ||||||
cm-1 | 1793.7 | 2811.8 | -1018.1 | ||||||||
eV | -418.338 | 0.222 | -418.115 | -429.957 | 0.349 | -429.609 | 11.620 | -0.126 | 11.493 | 0.000 | 429.957 |