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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 | -342.0534085 | -342.4264665 | 0.3730580 | 0.0000000 | 342.4264665 | ||||||
cm-1 | 2704.9 | 2673.2 | 31.8 | ||||||||
eV | -9307.747 | 0.335 | -9307.411 | -9317.898 | 0.331 | -9317.567 | 10.151 | 0.004 | 10.155 | 0.000 | 9317.898 |