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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 | -112.6163901 | -113.1289675 | 0.5125774 | 0.0000000 | 113.1289675 | ||||||
cm-1 | 1038.6 | 1000.9 | 37.7 | ||||||||
eV | -3064.448 | 0.129 | -3064.319 | -3078.396 | 0.124 | -3078.272 | 13.948 | 0.005 | 13.953 | 0.000 | 3078.396 |