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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 | -535.4354782 | -535.8385803 | 0.4031021 | 0.0000000 | 535.8385803 | ||||||
cm-1 | 2707.7 | 2778.4 | -70.8 | ||||||||
eV | -14569.940 | 0.336 | -14569.605 | -14580.909 | 0.344 | -14580.565 | 10.969 | -0.009 | 10.960 | 0.000 | 14580.909 |