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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 | -150.4016250 | -150.8156698 | 0.4140449 | 0.0000000 | 150.8156698 | ||||||
cm-1 | 2827.4 | 3108.6 | -281.3 | ||||||||
eV | -4092.636 | 0.351 | -4092.286 | -4103.903 | 0.385 | -4103.518 | 11.267 | -0.035 | 11.232 | 0.000 | 4103.903 |