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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 | -129.9717427 | -130.3413632 | 0.3696205 | 0.0000000 | 130.3413632 | ||||||
cm-1 | 3023.1 | 3037.3 | -14.1 | ||||||||
eV | -3536.711 | 0.375 | -3536.336 | -3546.769 | 0.377 | -3546.392 | 10.058 | -0.002 | 10.056 | 0.000 | 3546.769 |