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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 | -114.2728610 | -114.6084232 | 0.3355622 | 0.0000000 | 114.6084232 | ||||||
cm-1 | 698.4 | 602.5 | 95.9 | ||||||||
eV | -3109.523 | 0.087 | -3109.436 | -3118.654 | 0.075 | -3118.579 | 9.131 | 0.012 | 9.143 | 0.000 | 3118.654 |