Published April 29, 2026
| Version v1.0
Dataset
Open
LEVFUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEVFUP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C2TC00805J (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.153 |
| E(S2) SA-CASSCF / eV | 4.348 |
| E(T1) SA-CASSCF / eV | 1.818 |
| E(T2) SA-CASSCF / eV | 3.205 |
| f(S1) SA-CASSCF | 0.311671553 |
| f(S2) SA-CASSCF | 0.222956639 |
| E(S1) SC-NEVPT2 / eV | 2.439 |
| E(S2) SC-NEVPT2 / eV | 3.742 |
| E(T1) SC-NEVPT2 / eV | 1.859 |
| E(T2) SC-NEVPT2 / eV | 3.189 |
| f(S1) SC-NEVPT2 | 0.241097537 |
| f(S2) SC-NEVPT2 | 0.191872469 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEVFUP |
| SMILES | CCCCCCCCCC1=CC=C(S1)C1=CC2=C(S1)C1=C(C=C(S1)C1=CC=C(CCCCCCCCC)S1)C(=O)C2=O |
| InChI | InChI=1S/C36H44O2S4/c1-3-5-7-9-11-13-15-17-25-19-21-29(39-25)31-23-27-33(37)34(38)28-24-32(42-36(28)35(27)41-31)30-22-20-26(40-30)18-16-14-12-10-8-6-4-2/h19-24H,3-18H2,1-2H3 |
| Molecular Formula | C36 H44 O2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEVFUP&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* |