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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 | -129.8226633 | -130.1807092 | 0.3580459 | 0.0000000 | 130.1807092 | ||||||
cm-1 | 3638.6 | 3017.0 | 621.6 | ||||||||
eV | -3532.654 | 0.451 | -3532.203 | -3542.397 | 0.374 | -3542.023 | 9.743 | 0.077 | 9.820 | 0.000 | 3542.397 |