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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 | -138.7477103 | -139.0825178 | 0.3348075 | 0.0000000 | 139.0825178 | ||||||
cm-1 | 5910.7 | 5385.4 | 525.4 | ||||||||
eV | -3775.517 | 0.733 | -3774.784 | -3784.628 | 0.668 | -3783.960 | 9.111 | 0.065 | 9.176 | 0.000 | 3784.628 |