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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 | -37.8975403 | -38.2669175 | 0.3693771 | 0.0000000 | 38.2669175 | ||||||
cm-1 | 1409.5 | 1362.9 | 46.6 | ||||||||
eV | -1031.245 | 0.175 | -1031.070 | -1041.296 | 0.169 | -1041.127 | 10.051 | 0.006 | 10.057 | 0.000 | 1041.296 |