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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 | -243.8047341 | -244.1942109 | 0.3894768 | 0.0000000 | 244.1942109 | ||||||
cm-1 | 2829.3 | 3894.2 | -1064.9 | ||||||||
eV | -6634.264 | 0.351 | -6633.913 | -6644.862 | 0.483 | -6644.380 | 10.598 | -0.132 | 10.466 | 0.000 | 6644.862 |