Published April 29, 2026
| Version v1.0
Dataset
Open
CIVHOH
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIVHOH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.21577/0103-5053.20180129 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.019 |
| E(S2) SA-CASSCF / eV | 6.13 |
| E(T1) SA-CASSCF / eV | 2.873 |
| E(T2) SA-CASSCF / eV | 3.147 |
| f(S1) SA-CASSCF | 0.000204733 |
| f(S2) SA-CASSCF | 0.598507114 |
| E(S1) SC-NEVPT2 / eV | 3.078 |
| E(S2) SC-NEVPT2 / eV | 4.484 |
| E(T1) SC-NEVPT2 / eV | 2.953 |
| E(T2) SC-NEVPT2 / eV | 3.356 |
| f(S1) SC-NEVPT2 | 0.00020873 |
| f(S2) SC-NEVPT2 | 0.437741504 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIVHOH |
| SMILES | O=C(NC(=S)NC(=O)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C15H12N2O2S/c18-13(11-7-3-1-4-8-11)16-15(20)17-14(19)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19,20) |
| Molecular Formula | C15 H12 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIVHOH&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* |