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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 | -93.5944947 | -93.8920256 | 0.2975309 | 0.0000000 | 93.8920256 | ||||||
cm-1 | 5366.6 | 5575.2 | -208.6 | ||||||||
eV | -2546.836 | 0.665 | -2546.170 | -2554.932 | 0.691 | -2554.241 | 8.096 | -0.026 | 8.070 | 0.000 | 2554.932 |