Published April 29, 2026
| Version v1.0
Dataset
Open
USINEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of USINEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(99.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c0ob00999g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.057 |
| E(S2) SA-CASSCF / eV | 4.321 |
| E(T1) SA-CASSCF / eV | 3.935 |
| E(T2) SA-CASSCF / eV | 4.161 |
| f(S1) SA-CASSCF | 0.02003515 |
| f(S2) SA-CASSCF | 0.08476754 |
| E(S1) SC-NEVPT2 / eV | 4.125 |
| E(S2) SC-NEVPT2 / eV | 4.255 |
| E(T1) SC-NEVPT2 / eV | 4.058 |
| E(T2) SC-NEVPT2 / eV | 4.065 |
| f(S1) SC-NEVPT2 | 0.020372325 |
| f(S2) SC-NEVPT2 | 0.083473014 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | USINEQ |
| SMILES | CC1(C)CCCC(C)(C)N1OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C29H34NO2P/c1-28(2)21-14-22-29(3,4)30(28)32-27(31)23-33(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,23H,14,21-22H2,1-4H3 |
| Molecular Formula | C29 H34 N1 O2 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=USINEQ&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* |