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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 | -130.1577681 | -130.5232030 | 0.3654350 | 0.0000000 | 130.5232030 | ||||||
cm-1 | 2855.3 | 2908.6 | -53.2 | ||||||||
eV | -3541.773 | 0.354 | -3541.419 | -3551.717 | 0.361 | -3551.356 | 9.944 | -0.007 | 9.937 | 0.000 | 3551.717 |