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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 | -94.2861895 | -94.6387294 | 0.3525399 | 0.0000000 | 94.6387294 | ||||||
cm-1 | 7674.7 | 8430.4 | -755.6 | ||||||||
eV | -2565.658 | 0.952 | -2564.706 | -2575.251 | 1.045 | -2574.206 | 9.593 | -0.094 | 9.499 | 0.000 | 2575.251 |