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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 | -243.8116428 | -244.1944243 | 0.3827816 | 0.0000000 | 244.1944243 | ||||||
cm-1 | 2841.8 | 3834.0 | -992.3 | ||||||||
eV | -6634.452 | 0.352 | -6634.100 | -6644.868 | 0.475 | -6644.393 | 10.416 | -0.123 | 10.293 | 0.000 | 6644.868 |