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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 | -297.2760139 | -297.5503569 | 0.2743430 | 0.0000000 | 297.5503569 | ||||||
cm-1 | 396.4 | 368.3 | 28.1 | ||||||||
eV | -8089.292 | 0.049 | -8089.243 | -8096.757 | 0.046 | -8096.711 | 7.465 | 0.003 | 7.469 | 0.000 | 8096.757 |