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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 | -74.8276172 | -75.2840731 | 0.4564559 | 0.0000000 | 75.2840731 | ||||||
cm-1 | 1304.7 | 1608.3 | -303.6 | ||||||||
eV | -2036.163 | 0.162 | -2036.001 | -2048.584 | 0.199 | -2048.384 | 12.421 | -0.038 | 12.383 | 0.000 | 2048.584 |