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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 | -74.9680449 | -75.3921834 | 0.4241384 | 0.0000000 | 75.3921834 | ||||||
cm-1 | 584.9 | 911.9 | -327.0 | ||||||||
eV | -2039.984 | 0.073 | -2039.912 | -2051.526 | 0.113 | -2051.413 | 11.541 | -0.041 | 11.501 | 0.000 | 2051.526 |