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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 | -896.8927550 | -897.2763843 | 0.3836293 | 0.0000000 | 897.2763843 | ||||||
cm-1 | 3538.8 | 3056.3 | 482.5 | ||||||||
eV | -24405.693 | 0.439 | -24405.254 | -24416.132 | 0.379 | -24415.753 | 10.439 | 0.060 | 10.499 | 0.000 | 24416.132 |