Published April 29, 2026
| Version v1.0
Dataset
Open
CADGOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of CADGOF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(82.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo200065d (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.069 |
| E(S2) SA-CASSCF / eV | 4.474 |
| E(T1) SA-CASSCF / eV | 2.405 |
| E(T2) SA-CASSCF / eV | 3.121 |
| f(S1) SA-CASSCF | 2.520775541 |
| f(S2) SA-CASSCF | 1.1e-08 |
| E(S1) SC-NEVPT2 / eV | 2.912 |
| E(S2) SC-NEVPT2 / eV | 3.888 |
| E(T1) SC-NEVPT2 / eV | 2.148 |
| E(T2) SC-NEVPT2 / eV | 2.911 |
| f(S1) SC-NEVPT2 | 1.803974569 |
| f(S2) SC-NEVPT2 | 9e-09 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CADGOF |
| SMILES | CC1=C(SC(=C1)c1ccncc1)C1=CC=C(S1)C1=CC=C(S1)C1=C(C)C=C(S1)c1ccncc1 |
| InChI | InChI=1S/C28H20N2S4/c1-17-15-25(19-7-11-29-12-8-19)33-27(17)23-5-3-21(31-23)22-4-6-24(32-22)28-18(2)16-26(34-28)20-9-13-30-14-10-20/h3-16H,1-2H3 |
| Molecular Formula | C28 H20 N2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CADGOF&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* |