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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 | -138.4598502 | -138.7854853 | 0.3256352 | 0.0000000 | 138.7854853 | ||||||
cm-1 | 5761.1 | 5296.8 | 464.3 | ||||||||
eV | -3767.684 | 0.714 | -3766.970 | -3776.545 | 0.657 | -3775.888 | 8.861 | 0.058 | 8.919 | 0.000 | 3776.545 |