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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 | -895.2751142 | -895.6384544 | 0.3633402 | 0.0000000 | 895.6384544 | ||||||
cm-1 | 3878.7 | 3353.2 | 525.5 | ||||||||
eV | -24361.675 | 0.481 | -24361.194 | -24371.562 | 0.416 | -24371.146 | 9.887 | 0.065 | 9.952 | 0.000 | 24371.562 |