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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 | -1402.7123068 | -1403.1647504 | 0.4524436 | 0.0000000 | 1403.1647504 | ||||||
cm-1 | 1685.0 | 1530.5 | 154.6 | ||||||||
eV | -38169.743 | 0.209 | -38169.534 | -38182.055 | 0.190 | -38181.865 | 12.312 | 0.019 | 12.331 | 0.000 | 38182.055 |