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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 | -130.1539744 | -130.5222793 | 0.3683050 | 0.0000000 | 130.5222793 | ||||||
cm-1 | 2846.7 | 2891.6 | -44.9 | ||||||||
eV | -3541.670 | 0.353 | -3541.317 | -3551.692 | 0.359 | -3551.333 | 10.022 | -0.006 | 10.017 | 0.000 | 3551.692 |