Published April 29, 2026
| Version v1.0
Dataset
Open
VUBYUO
Description
Excited state energies, ORCA output file and optimised ground state geometry of VUBYUO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(51.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989015002273 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.163 |
| E(S2) SA-CASSCF / eV | 5.707 |
| E(T1) SA-CASSCF / eV | 3.433 |
| E(T2) SA-CASSCF / eV | 3.824 |
| f(S1) SA-CASSCF | 7.36e-05 |
| f(S2) SA-CASSCF | 0.385449292 |
| E(S1) SC-NEVPT2 / eV | 4.253 |
| E(S2) SC-NEVPT2 / eV | 4.384 |
| E(T1) SC-NEVPT2 / eV | 3.428 |
| E(T2) SC-NEVPT2 / eV | 3.95 |
| f(S1) SC-NEVPT2 | 7.51e-05 |
| f(S2) SC-NEVPT2 | 0.296064957 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VUBYUO |
| SMILES | S=C1OC(=NN1CN1CCN(CC1)Cc1ccccc1)C1=CC=CS1 |
| InChI | InChI=1S/C18H20N4OS2/c24-18-22(19-17(23-18)16-7-4-12-25-16)14-21-10-8-20(9-11-21)13-15-5-2-1-3-6-15/h1-7,12H,8-11,13-14H2 |
| Molecular Formula | C18 H20 N4 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUBYUO&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* |