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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 | -16.9423414 | -17.2913585 | 0.3490170 | 0.0000000 | 17.2913585 | ||||||
cm-1 | 7721.1 | 8426.0 | -704.9 | ||||||||
eV | -461.025 | 0.957 | -460.067 | -470.522 | 1.045 | -469.477 | 9.497 | -0.087 | 9.410 | 0.000 | 470.522 |