Published April 29, 2026
| Version v1.0
Dataset
Open
UGEMUO
Description
Excited state energies, ORCA output file and optimised ground state geometry of UGEMUO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(9.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b204093j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.116 |
| E(S2) SA-CASSCF / eV | 5.3 |
| E(T1) SA-CASSCF / eV | 5.111 |
| E(T2) SA-CASSCF / eV | 5.274 |
| f(S1) SA-CASSCF | 0.00043837 |
| f(S2) SA-CASSCF | 0.030507266 |
| E(S1) SC-NEVPT2 / eV | 6.989 |
| E(S2) SC-NEVPT2 / eV | 7.161 |
| E(T1) SC-NEVPT2 / eV | 6.984 |
| E(T2) SC-NEVPT2 / eV | 7.137 |
| f(S1) SC-NEVPT2 | 0.000598843 |
| f(S2) SC-NEVPT2 | 0.041220789 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UGEMUO |
| SMILES | NH3+ C1COP(=O)(O- )C(F)C1 |
| InChI | InChI=1S/C4H9FNO3P/c5-4-1-3(6)2-9-10(4,7)8/h3-4H,1-2,6H2,(H,7,8) |
| Molecular Formula | C4 H9 F1 N1 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UGEMUO&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |