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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 | -15.4830878 | -15.9142385 | 0.4311507 | 0.0000000 | 15.9142385 | ||||||
cm-1 | 1707.8 | 2845.6 | -1137.8 | ||||||||
eV | -421.316 | 0.212 | -421.105 | -433.048 | 0.353 | -432.696 | 11.732 | -0.141 | 11.591 | 0.000 | 433.048 |