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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 | -953.0136192 | -953.3144070 | 0.3007878 | 0.0000000 | 953.3144070 | ||||||
cm-1 | 3719.5 | 3286.0 | 433.5 | ||||||||
eV | -25932.819 | 0.461 | -25932.358 | -25941.004 | 0.407 | -25940.597 | 8.185 | 0.054 | 8.239 | 0.000 | 25941.004 |