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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 | -129.9835490 | -130.3543455 | 0.3707964 | 0.0000000 | 130.3543455 | ||||||
cm-1 | 2897.8 | 2982.9 | -85.1 | ||||||||
eV | -3537.032 | 0.359 | -3536.673 | -3547.122 | 0.370 | -3546.752 | 10.090 | -0.011 | 10.079 | 0.000 | 3547.122 |