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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 | -129.8387407 | -130.2082583 | 0.3695176 | 0.0000000 | 130.2082583 | ||||||
cm-1 | 2895.6 | 2917.9 | -22.3 | ||||||||
eV | -3533.092 | 0.359 | -3532.733 | -3543.147 | 0.362 | -3542.785 | 10.055 | -0.003 | 10.052 | 0.000 | 3543.147 |