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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 | -2401.4098532 | -2401.7626623 | 0.3528091 | 0.0000000 | 2401.7626623 | ||||||
cm-1 | 1169.0 | 1221.9 | -52.9 | ||||||||
eV | -65345.685 | 0.145 | -65345.540 | -65355.286 | 0.151 | -65355.134 | 9.600 | -0.007 | 9.594 | 0.000 | 65355.286 |