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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 | -5091.2278095 | -5091.5403930 | 0.3125835 | 0.0000000 | 5091.5403930 | ||||||
cm-1 | 179.6 | 172.8 | 6.8 | ||||||||
eV | -138539.354 | 0.022 | -138539.332 | -138547.860 | 0.021 | -138547.839 | 8.506 | 0.001 | 8.507 | 0.000 | 138547.860 |