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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 | -170.2446105 | -170.6232396 | 0.3786291 | 0.0000000 | 170.6232396 | ||||||
cm-1 | 10292.1 | 10717.5 | -425.4 | ||||||||
eV | -4632.591 | 1.276 | -4631.315 | -4642.894 | 1.329 | -4641.566 | 10.303 | -0.053 | 10.250 | 0.000 | 4642.894 |