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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 | -241.9463004 | -242.2004827 | 0.2541822 | 0.0000000 | 242.2004827 | ||||||
cm-1 | 2566.2 | 2047.4 | 518.8 | ||||||||
eV | -6583.694 | 0.318 | -6583.375 | -6590.610 | 0.254 | -6590.356 | 6.917 | 0.064 | 6.981 | 0.000 | 6590.610 |