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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 | -130.0680885 | -130.4371995 | 0.3691109 | 0.0000000 | 130.4371995 | ||||||
cm-1 | 2997.1 | 3061.0 | -64.0 | ||||||||
eV | -3539.333 | 0.372 | -3538.961 | -3549.377 | 0.380 | -3548.997 | 10.044 | -0.008 | 10.036 | 0.000 | 3549.377 |