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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 | -243.8115080 | -244.2005702 | 0.3890622 | 0.0000000 | 244.2005702 | ||||||
cm-1 | 2840.4 | 3885.7 | -1045.3 | ||||||||
eV | -6634.449 | 0.352 | -6634.096 | -6645.035 | 0.482 | -6644.554 | 10.587 | -0.130 | 10.457 | 0.000 | 6645.035 |