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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 | -587.7225803 | -588.0533280 | 0.3307477 | 0.0000000 | 588.0533280 | ||||||
cm-1 | 1928.7 | 1744.4 | 184.3 | ||||||||
eV | -15992.745 | 0.239 | -15992.506 | -16001.745 | 0.216 | -16001.529 | 9.000 | 0.023 | 9.023 | 0.000 | 16001.745 |