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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 | -7.6527797 | -7.9290396 | 0.2762598 | 0.0000000 | 7.9290396 | ||||||
cm-1 | 388.2 | 883.7 | -495.5 | ||||||||
eV | -208.243 | 0.048 | -208.195 | -215.760 | 0.110 | -215.651 | 7.517 | -0.061 | 7.456 | 0.000 | 215.760 |