Published April 29, 2026
| Version v1.0
Dataset
Open
CIBRUD
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIBRUD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11164-018-3501-2 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.947 |
| E(S2) SA-CASSCF / eV | 5.53 |
| E(T1) SA-CASSCF / eV | 3.57 |
| E(T2) SA-CASSCF / eV | 3.819 |
| f(S1) SA-CASSCF | 0.000118285 |
| f(S2) SA-CASSCF | 1.178147492 |
| E(S1) SC-NEVPT2 / eV | 3.955 |
| E(S2) SC-NEVPT2 / eV | 4.031 |
| E(T1) SC-NEVPT2 / eV | 3.353 |
| E(T2) SC-NEVPT2 / eV | 3.69 |
| f(S1) SC-NEVPT2 | 0.000120816 |
| f(S2) SC-NEVPT2 | 0.842537352 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIBRUD |
| SMILES | CC1=C(SC=C1)C1CC(=NN1C(N)=S)c1ccc2OCOc2c1 |
| InChI | InChI=1S/C16H15N3O2S2/c1-9-4-5-23-15(9)12-7-11(18-19(12)16(17)22)10-2-3-13-14(6-10)21-8-20-13/h2-6,12H,7-8H2,1H3,(H2,17,22) |
| Molecular Formula | C16 H15 N3 O2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIBRUD&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* |