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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 | -958.7417522 | -959.0374780 | 0.2957259 | 0.0000000 | 959.0374780 | ||||||
cm-1 | 3663.7 | 3290.8 | 372.9 | ||||||||
eV | -26088.690 | 0.454 | -26088.236 | -26096.737 | 0.408 | -26096.329 | 8.047 | 0.046 | 8.093 | 0.000 | 26096.737 |