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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 | -38.7627812 | -39.1386766 | 0.3758954 | 0.0000000 | 39.1386766 | ||||||
cm-1 | 3452.3 | 3659.8 | -207.5 | ||||||||
eV | -1054.789 | 0.428 | -1054.361 | -1065.018 | 0.454 | -1064.564 | 10.229 | -0.026 | 10.203 | 0.000 | 1065.018 |