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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 | -339.8384965 | -340.1866156 | 0.3481191 | 0.0000000 | 340.1866156 | ||||||
cm-1 | 2593.1 | 2588.2 | 4.9 | ||||||||
eV | -9247.476 | 0.321 | -9247.154 | -9256.949 | 0.321 | -9256.628 | 9.473 | 0.001 | 9.473 | 0.000 | 9256.949 |