Published April 29, 2026
| Version v1.0
Dataset
Open
VUFHUB
Description
Excited state energies, ORCA output file and optimised ground state geometry of VUFHUB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(58.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5GC00948K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.115 |
| E(S2) SA-CASSCF / eV | 3.745 |
| E(T1) SA-CASSCF / eV | 3.043 |
| E(T2) SA-CASSCF / eV | 3.516 |
| f(S1) SA-CASSCF | 0.000327875 |
| f(S2) SA-CASSCF | 0.051351756 |
| E(S1) SC-NEVPT2 / eV | 3.829 |
| E(S2) SC-NEVPT2 / eV | 4.382 |
| E(T1) SC-NEVPT2 / eV | 3.769 |
| E(T2) SC-NEVPT2 / eV | 4.176 |
| f(S1) SC-NEVPT2 | 0.000403054 |
| f(S2) SC-NEVPT2 | 0.06007762 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VUFHUB |
| SMILES | CC(C)N+ 1=C(CC(O- )=S)N(C=C1)c1c(cccc1C(C)C)C(C)C |
| InChI | InChI=1S/C20H28N2OS/c1-13(2)16-8-7-9-17(14(3)4)20(16)22-11-10-21(15(5)6)18(22)12-19(23)24/h7-11,13-15H,12H2,1-6H3 |
| Molecular Formula | C20 H28 N2 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUFHUB&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* |