Published April 29, 2026
| Version v1.0
Dataset
Open
TEZPIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of TEZPIY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(130.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b616379c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.175 |
| E(S2) SA-CASSCF / eV | 4.967 |
| E(T1) SA-CASSCF / eV | 2.017 |
| E(T2) SA-CASSCF / eV | 3.329 |
| f(S1) SA-CASSCF | 0.014998497 |
| f(S2) SA-CASSCF | 0.891002457 |
| E(S1) SC-NEVPT2 / eV | 2.91 |
| E(S2) SC-NEVPT2 / eV | 4.053 |
| E(T1) SC-NEVPT2 / eV | 2.016 |
| E(T2) SC-NEVPT2 / eV | 3.345 |
| f(S1) SC-NEVPT2 | 0.014559666 |
| f(S2) SC-NEVPT2 | 0.522075754 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TEZPIY |
| SMILES | CCOC(=O)C1=C(SC(=C1C(=O)OCC)N=CC1=CC=C(S1)N(CC)CC)N=CC1=CC=C(S1)N(CC)CC |
| InChI | InChI=1S/C28H36N4O4S3/c1-7-31(8-2)21-15-13-19(37-21)17-29-25-23(27(33)35-11-5)24(28(34)36-12-6)26(39-25)30-18-20-14-16-22(38-20)32(9-3)10-4/h13-18H,7-12H2,1-6H3 |
| Molecular Formula | C28 H36 N4 O4 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TEZPIY&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* |