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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 | -130.0868436 | -130.4525962 | 0.3657527 | 0.0000000 | 130.4525962 | ||||||
cm-1 | 2860.2 | 2844.1 | 16.1 | ||||||||
eV | -3539.843 | 0.355 | -3539.488 | -3549.796 | 0.353 | -3549.443 | 9.953 | 0.002 | 9.955 | 0.000 | 3549.796 |