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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 | -170.0455122 | -170.4329591 | 0.3874469 | 0.0000000 | 170.4329591 | ||||||
cm-1 | 10284.1 | 10660.4 | -376.3 | ||||||||
eV | -4627.174 | 1.275 | -4625.899 | -4637.717 | 1.322 | -4636.395 | 10.543 | -0.047 | 10.496 | 0.000 | 4637.717 |