Published April 29, 2026
| Version v1.0
Dataset
Open
AFUMUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of AFUMUL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(42.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536813018096 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.418 |
| E(S2) SA-CASSCF / eV | 5.942 |
| E(T1) SA-CASSCF / eV | 3.698 |
| E(T2) SA-CASSCF / eV | 4.835 |
| f(S1) SA-CASSCF | 0.752525148 |
| f(S2) SA-CASSCF | 0.85581502 |
| E(S1) SC-NEVPT2 / eV | 3.581 |
| E(S2) SC-NEVPT2 / eV | 3.807 |
| E(T1) SC-NEVPT2 / eV | 2.922 |
| E(T2) SC-NEVPT2 / eV | 4.24 |
| f(S1) SC-NEVPT2 | 0.497362203 |
| f(S2) SC-NEVPT2 | 0.548304124 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AFUMUL |
| SMILES | COc1ccc(cc1)C1CC(=NN1C(N)=S)c1ccc(N)cc1 |
| InChI | InChI=1S/C17H18N4OS/c1-22-14-8-4-12(5-9-14)16-10-15(20-21(16)17(19)23)11-2-6-13(18)7-3-11/h2-9,16H,10,18H2,1H3,(H2,19,23) |
| Molecular Formula | C17 H18 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AFUMUL&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* |