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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 | -897.0122733 | -897.3704124 | 0.3581391 | 0.0000000 | 897.3704124 | ||||||
cm-1 | 3771.4 | 3162.9 | 608.5 | ||||||||
eV | -24408.945 | 0.468 | -24408.478 | -24418.691 | 0.392 | -24418.299 | 9.745 | 0.075 | 9.821 | 0.000 | 24418.691 |