Published April 29, 2026
| Version v1.0
Dataset
Open
COZTES
Description
Excited state energies, ORCA output file and optimised ground state geometry of COZTES. Full dataset available here: BenchmarkSet1500.csv.
Files
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(43.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10870-014-0552-0 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.996 |
| E(S2) SA-CASSCF / eV | 5.696 |
| E(T1) SA-CASSCF / eV | 3.118 |
| E(T2) SA-CASSCF / eV | 3.739 |
| f(S1) SA-CASSCF | 1.384814722 |
| f(S2) SA-CASSCF | 0.04895676 |
| E(S1) SC-NEVPT2 / eV | 3.816 |
| E(S2) SC-NEVPT2 / eV | 4.262 |
| E(T1) SC-NEVPT2 / eV | 2.818 |
| E(T2) SC-NEVPT2 / eV | 3.474 |
| f(S1) SC-NEVPT2 | 1.057688112 |
| f(S2) SC-NEVPT2 | 0.036630996 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | COZTES |
| SMILES | CC1=CSC(=C1)C(=O)C=Cc1ccc(cc1)N1CCCCC1 |
| InChI | InChI=1S/C19H21NOS/c1-15-13-19(22-14-15)18(21)10-7-16-5-8-17(9-6-16)20-11-3-2-4-12-20/h5-10,13-14H,2-4,11-12H2,1H3 |
| Molecular Formula | C19 H21 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=COZTES&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* |