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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 | -130.1522542 | -130.5187067 | 0.3664525 | 0.0000000 | 130.5187067 | ||||||
cm-1 | 2820.5 | 2850.3 | -29.8 | ||||||||
eV | -3541.623 | 0.350 | -3541.273 | -3551.595 | 0.353 | -3551.241 | 9.972 | -0.004 | 9.968 | 0.000 | 3551.595 |