Published April 29, 2026
| Version v1.0
Dataset
Open
AWUBID
Description
Excited state energies, ORCA output file and optimised ground state geometry of AWUBID. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.4 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.048 |
| E(S2) SA-CASSCF / eV | 6.071 |
| E(T1) SA-CASSCF / eV | 2.901 |
| E(T2) SA-CASSCF / eV | 3.134 |
| f(S1) SA-CASSCF | 3.61e-05 |
| f(S2) SA-CASSCF | 0.6223861 |
| E(S1) SC-NEVPT2 / eV | 3.157 |
| E(S2) SC-NEVPT2 / eV | 4.4 |
| E(T1) SC-NEVPT2 / eV | 3.036 |
| E(T2) SC-NEVPT2 / eV | 3.37 |
| f(S1) SC-NEVPT2 | 3.74e-05 |
| f(S2) SC-NEVPT2 | 0.451079153 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AWUBID |
| SMILES | Cc1cc(C)nc(NC(=S)NC(=O)c2ccccc2)n1 |
| InChI | InChI=1S/C14H14N4OS/c1-9-8-10(2)16-13(15-9)18-14(20)17-12(19)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18,19,20) |
| Molecular Formula | C14 H14 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AWUBID&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* |