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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 | -137.8423761 | -138.1769399 | 0.3345639 | 0.0000000 | 138.1769399 | ||||||
cm-1 | 5694.2 | 5172.4 | 521.8 | ||||||||
eV | -3750.882 | 0.706 | -3750.176 | -3759.986 | 0.641 | -3759.344 | 9.104 | 0.065 | 9.169 | 0.000 | 3759.986 |