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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 | -129.9716968 | -130.3359623 | 0.3642655 | 0.0000000 | 130.3359623 | ||||||
cm-1 | 2854.8 | 2836.0 | 18.8 | ||||||||
eV | -3536.710 | 0.354 | -3536.356 | -3546.622 | 0.352 | -3546.270 | 9.912 | 0.002 | 9.914 | 0.000 | 3546.622 |