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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 | -129.3882037 | -129.7446573 | 0.3564536 | 0.0000000 | 129.7446573 | ||||||
cm-1 | 2630.1 | 3089.9 | -459.8 | ||||||||
eV | -3520.832 | 0.326 | -3520.506 | -3530.532 | 0.383 | -3530.149 | 9.700 | -0.057 | 9.643 | 0.000 | 3530.532 |