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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 | -533.8858856 | -534.2720539 | 0.3861683 | 0.0000000 | 534.2720539 | ||||||
cm-1 | 465.9 | 363.6 | 102.4 | ||||||||
eV | -14527.774 | 0.058 | -14527.716 | -14538.282 | 0.045 | -14538.237 | 10.508 | 0.013 | 10.521 | 0.000 | 14538.282 |