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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 | -5144.9435356 | -5145.3290097 | 0.3854741 | 0.0000000 | 5145.3290097 | ||||||
cm-1 | 186.7 | 161.3 | 25.5 | ||||||||
eV | -140001.033 | 0.023 | -140001.010 | -140011.523 | 0.020 | -140011.503 | 10.489 | 0.003 | 10.492 | 0.000 | 140011.523 |