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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 | -958.7077388 | -959.0163126 | 0.3085738 | 0.0000000 | 959.0163126 | ||||||
cm-1 | 3682.9 | 3257.9 | 425.1 | ||||||||
eV | -26087.764 | 0.457 | -26087.308 | -26096.161 | 0.404 | -26095.757 | 8.397 | 0.053 | 8.449 | 0.000 | 26096.161 |