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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 | -61.9223040 | -62.3390416 | 0.4167377 | 0.0000000 | 62.3390416 | ||||||
cm-1 | 200.3 | 649.1 | -448.8 | ||||||||
eV | -1684.992 | 0.025 | -1684.967 | -1696.332 | 0.080 | -1696.251 | 11.340 | -0.056 | 11.284 | 0.000 | 1696.332 |