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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 | -896.6521933 | -897.0144154 | 0.3622221 | 0.0000000 | 897.0144154 | ||||||
cm-1 | 3677.1 | 3147.9 | 529.2 | ||||||||
eV | -24399.147 | 0.456 | -24398.691 | -24409.004 | 0.390 | -24408.613 | 9.857 | 0.066 | 9.922 | 0.000 | 24409.004 |