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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 | -94.1662225 | -94.5275516 | 0.3613291 | 0.0000000 | 94.5275516 | ||||||
cm-1 | 7963.3 | 8785.5 | -822.2 | ||||||||
eV | -2562.393 | 0.987 | -2561.406 | -2572.225 | 1.089 | -2571.136 | 9.832 | -0.102 | 9.730 | 0.000 | 2572.225 |