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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 | -29.0826600 | -29.3095647 | 0.2269046 | 0.0000000 | 29.3095647 | ||||||
cm-1 | 242.2 | 316.6 | -74.4 | ||||||||
eV | -791.379 | 0.030 | -791.349 | -797.554 | 0.039 | -797.515 | 6.174 | -0.009 | 6.165 | 0.000 | 797.554 |