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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 | -130.0366851 | -130.4092167 | 0.3725317 | 0.0000000 | 130.4092167 | ||||||
cm-1 | 2880.9 | 2870.8 | 10.1 | ||||||||
eV | -3538.478 | 0.357 | -3538.121 | -3548.615 | 0.356 | -3548.259 | 10.137 | 0.001 | 10.138 | 0.000 | 3548.615 |