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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 | -130.0779155 | -130.4517502 | 0.3738348 | 0.0000000 | 130.4517502 | ||||||
cm-1 | 3037.4 | 3129.1 | -91.6 | ||||||||
eV | -3539.600 | 0.377 | -3539.223 | -3549.773 | 0.388 | -3549.385 | 10.173 | -0.011 | 10.161 | 0.000 | 3549.773 |