Published April 29, 2026
| Version v1.0
Dataset
Open
PUVLUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of PUVLUP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3762/bjoc.11.96 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.852 |
| E(S2) SA-CASSCF / eV | 5.538 |
| E(T1) SA-CASSCF / eV | 3.694 |
| E(T2) SA-CASSCF / eV | 4.188 |
| f(S1) SA-CASSCF | 0.161516267 |
| f(S2) SA-CASSCF | 0.046831118 |
| E(S1) SC-NEVPT2 / eV | 3.2 |
| E(S2) SC-NEVPT2 / eV | 3.373 |
| E(T1) SC-NEVPT2 / eV | 2.942 |
| E(T2) SC-NEVPT2 / eV | 3.334 |
| f(S1) SC-NEVPT2 | 0.106524379 |
| f(S2) SC-NEVPT2 | 0.028523623 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PUVLUP |
| SMILES | COc1ccc(cc1)N1C=C2SC(SC2=C1)=C1SC(=C(SC)S1)SC |
| InChI | InChI=1S/C17H15NOS6/c1-19-11-6-4-10(5-7-11)18-8-12-13(9-18)23-16(22-12)17-24-14(20-2)15(21-3)25-17/h4-9H,1-3H3 |
| Molecular Formula | C17 H15 N1 O1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PUVLUP&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* |