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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 | -129.7947283 | -130.1522356 | 0.3575072 | 0.0000000 | 130.1522356 | ||||||
cm-1 | 4219.9 | 2875.3 | 1344.6 | ||||||||
eV | -3531.894 | 0.523 | -3531.371 | -3541.622 | 0.356 | -3541.266 | 9.728 | 0.167 | 9.895 | 0.000 | 3541.622 |