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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 | -130.0864995 | -130.4537180 | 0.3672185 | 0.0000000 | 130.4537180 | ||||||
cm-1 | 2988.1 | 3046.8 | -58.8 | ||||||||
eV | -3539.834 | 0.370 | -3539.463 | -3549.826 | 0.378 | -3549.448 | 9.993 | -0.007 | 9.985 | 0.000 | 3549.826 |