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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 | -137.8282283 | -138.1539445 | 0.3257162 | 0.0000000 | 138.1539445 | ||||||
cm-1 | 5460.4 | 4958.9 | 501.5 | ||||||||
eV | -3750.497 | 0.677 | -3749.820 | -3759.360 | 0.615 | -3758.745 | 8.863 | 0.062 | 8.925 | 0.000 | 3759.360 |