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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 | -93.0727224 | -93.3841466 | 0.3114242 | 0.0000000 | 93.3841466 | ||||||
cm-1 | 8285.9 | 9326.2 | -1040.3 | ||||||||
eV | -2532.638 | 1.027 | -2531.610 | -2541.112 | 1.156 | -2539.956 | 8.474 | -0.129 | 8.345 | 0.000 | 2541.112 |