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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 | -127.6999765 | -128.0243274 | 0.3243509 | 0.0000000 | 128.0243274 | ||||||
cm-1 | 2462.4 | 2640.3 | -178.0 | ||||||||
eV | -3474.893 | 0.305 | -3474.588 | -3483.719 | 0.327 | -3483.392 | 8.826 | -0.022 | 8.804 | 0.000 | 3483.719 |