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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 | -49.0627840 | -49.3958240 | 0.3330400 | 0.0000000 | 49.3958240 | ||||||
cm-1 | 188.7 | 505.0 | -316.3 | ||||||||
eV | -1335.066 | 0.023 | -1335.043 | -1344.129 | 0.063 | -1344.066 | 9.062 | -0.039 | 9.023 | 0.000 | 1344.129 |