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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 | -77.9705904 | -78.3390090 | 0.3684185 | 0.0000000 | 78.3390090 | ||||||
cm-1 | 10342.3 | 10706.5 | -364.2 | ||||||||
eV | -2121.688 | 1.282 | -2120.405 | -2131.713 | 1.327 | -2130.385 | 10.025 | -0.045 | 9.980 | 0.000 | 2131.713 |