Published April 29, 2026
| Version v1.0
Dataset
Open
GIQZUC
Description
Excited state energies, ORCA output file and optimised ground state geometry of GIQZUC. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/asia.200700254 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.16 |
| E(S2) SA-CASSCF / eV | 4.548 |
| E(T1) SA-CASSCF / eV | 2.346 |
| E(T2) SA-CASSCF / eV | 3.131 |
| f(S1) SA-CASSCF | 2.013516362 |
| f(S2) SA-CASSCF | 1.56e-06 |
| E(S1) SC-NEVPT2 / eV | 3.0 |
| E(S2) SC-NEVPT2 / eV | 4.082 |
| E(T1) SC-NEVPT2 / eV | 2.262 |
| E(T2) SC-NEVPT2 / eV | 2.902 |
| f(S1) SC-NEVPT2 | 1.451971921 |
| f(S2) SC-NEVPT2 | 1.4e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GIQZUC |
| SMILES | CCCCCCC1=CC=C(S1)C1=CC=C(O1)C1=CC=C(S1)C1=CC=C(O1)C1=CC=C(CCCCCC)S1 |
| InChI | InChI=1S/C32H36O2S3/c1-3-5-7-9-11-23-13-19-29(35-23)25-15-17-27(33-25)31-21-22-32(37-31)28-18-16-26(34-28)30-20-14-24(36-30)12-10-8-6-4-2/h13-22H,3-12H2,1-2H3 |
| Molecular Formula | C32 H36 O2 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIQZUC&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* |