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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 | -0.5944988 | -1.1649584 | 0.5704596 | 0.0000000 | 1.1649584 | ||||||
cm-1 | 1140.6 | 2129.4 | -988.8 | ||||||||
eV | -16.177 | 0.141 | -16.036 | -31.700 | 0.264 | -31.436 | 15.523 | -0.123 | 15.400 | 0.000 | 31.700 |