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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 | -5148.0677060 | -5148.4540934 | 0.3863874 | 0.0000000 | 5148.4540934 | ||||||
cm-1 | 180.3 | 158.5 | 21.8 | ||||||||
eV | -140086.046 | 0.022 | -140086.024 | -140096.561 | 0.020 | -140096.541 | 10.514 | 0.003 | 10.517 | 0.000 | 140096.561 |