Published April 29, 2026
| Version v1.0
Dataset
Open
IHUTUC
Description
Excited state energies, ORCA output file and optimised ground state geometry of IHUTUC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(190.8 MB)
| Name | Size | Download all |
|---|---|---|
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md5:c14a3358eb2ce13bbe167d3c7b3de457
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md5:6dfd7041bc3f317026ccc50012d1de44
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-14-S(K)33 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.26 |
| E(S2) SA-CASSCF / eV | 4.302 |
| E(T1) SA-CASSCF / eV | 2.203 |
| E(T2) SA-CASSCF / eV | 2.882 |
| f(S1) SA-CASSCF | 0.008030857 |
| f(S2) SA-CASSCF | 2.343061085 |
| E(S1) SC-NEVPT2 / eV | 2.478 |
| E(S2) SC-NEVPT2 / eV | 3.754 |
| E(T1) SC-NEVPT2 / eV | 2.069 |
| E(T2) SC-NEVPT2 / eV | 2.649 |
| f(S1) SC-NEVPT2 | 0.007076124 |
| f(S2) SC-NEVPT2 | 1.349942241 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IHUTUC |
| SMILES | COc1ccc(cc1)C(=CC1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1 |
| InChI | InChI=1S/C44H36O4S3/c1-45-33-13-5-29(6-14-33)39(30-7-15-34(46-2)16-8-30)27-37-21-23-41(49-37)43-25-26-44(51-43)42-24-22-38(50-42)28-40(31-9-17-35(47-3)18-10-31)32-11-19-36(48-4)20-12-32/h5-28H,1-4H3 |
| Molecular Formula | C44 H36 O4 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IHUTUC&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* |