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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 | -128.2358339 | -128.5406036 | 0.3047698 | 0.0000000 | 128.5406036 | ||||||
cm-1 | 3287.7 | 3056.8 | 230.9 | ||||||||
eV | -3489.475 | 0.408 | -3489.067 | -3497.768 | 0.379 | -3497.389 | 8.293 | 0.029 | 8.322 | 0.000 | 3497.768 |