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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 | -895.1954976 | -895.5413187 | 0.3458211 | -895.1270852 | 0.4142336 | ||||||
cm-1 | 3699.3 | 3297.8 | 401.6 | ||||||||
eV | -24359.508 | 0.459 | -24359.050 | -24368.919 | 0.409 | -24368.510 | 9.410 | 0.050 | 9.460 | -24357.647 | 11.272 |
Hartrees | -895.1954976 | -895.5413187 | 0.3458211 | -895.0192449 | 0.5220738 | ||||||
cm-1 | 3699.3 | 3297.8 | 401.6 | ||||||||
eV | -24359.508 | 0.459 | -24359.050 | -24368.919 | 0.409 | -24368.510 | 9.410 | 0.050 | 9.460 | -24354.712 | 14.206 |