Published April 29, 2026
| Version v1.0
Dataset
Open
CEVYUY
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEVYUY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:353c2407768a4e00d5cb3bb80161c9aa
|
59.2 MB | Download |
|
md5:09fba7a4bfe90477a58b160dc7faf2ed
|
2.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b610480k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.797 |
| E(S2) SA-CASSCF / eV | 7.665 |
| E(T1) SA-CASSCF / eV | 3.709 |
| E(T2) SA-CASSCF / eV | 4.624 |
| f(S1) SA-CASSCF | 0.004381766 |
| f(S2) SA-CASSCF | 0.031049813 |
| E(S1) SC-NEVPT2 / eV | 5.213 |
| E(S2) SC-NEVPT2 / eV | 7.221 |
| E(T1) SC-NEVPT2 / eV | 4.331 |
| E(T2) SC-NEVPT2 / eV | 4.456 |
| f(S1) SC-NEVPT2 | 0.004761939 |
| f(S2) SC-NEVPT2 | 0.02925018 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEVYUY |
| SMILES | O=S(=O)(O- )SCCCP+ (c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C21H21O3PS2/c22-27(23,24)26-18-10-17-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2 |
| Molecular Formula | C21 H21 O3 P1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEVYUY&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* |