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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 | -597.4296497 | -597.8063345 | 0.3766848 | 0.0000000 | 597.8063345 | ||||||
cm-1 | 1106.4 | 928.1 | 178.3 | ||||||||
eV | -16256.888 | 0.137 | -16256.750 | -16267.138 | 0.115 | -16267.023 | 10.250 | 0.022 | 10.272 | 0.000 | 16267.138 |