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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 | -469.7481177 | -470.1209865 | 0.3728688 | 0.0000000 | 470.1209865 | ||||||
cm-1 | 548.2 | 502.4 | 45.7 | ||||||||
eV | -12782.496 | 0.068 | -12782.428 | -12792.643 | 0.062 | -12792.580 | 10.146 | 0.006 | 10.152 | 0.000 | 12792.643 |