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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 | -958.8921437 | -959.1898655 | 0.2977218 | 0.0000000 | 959.1898655 | ||||||
cm-1 | 3701.6 | 3311.2 | 390.4 | ||||||||
eV | -26092.782 | 0.459 | -26092.323 | -26100.884 | 0.411 | -26100.473 | 8.101 | 0.048 | 8.150 | 0.000 | 26100.884 |