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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 | -957.1096870 | -957.4145041 | 0.3048171 | 0.0000000 | 957.4145041 | ||||||
cm-1 | 3739.3 | 3373.3 | 365.9 | ||||||||
eV | -26044.279 | 0.464 | -26043.815 | -26052.574 | 0.418 | -26052.155 | 8.294 | 0.045 | 8.340 | 0.000 | 26052.574 |