Published April 29, 2026
| Version v1.0
Dataset
Open
UNUMEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of UNUMEW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:2064dcc0dd400e9ea585c9549fe60952
|
17.9 MB | Download |
|
md5:8929311b60112e75346a0a6aa237c5d4
|
1.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811008348 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.746 |
| E(S2) SA-CASSCF / eV | 5.252 |
| E(T1) SA-CASSCF / eV | 2.809 |
| E(T2) SA-CASSCF / eV | 3.502 |
| f(S1) SA-CASSCF | 0.103454842 |
| f(S2) SA-CASSCF | 0.063511736 |
| E(S1) SC-NEVPT2 / eV | 3.428 |
| E(S2) SC-NEVPT2 / eV | 4.483 |
| E(T1) SC-NEVPT2 / eV | 2.791 |
| E(T2) SC-NEVPT2 / eV | 3.575 |
| f(S1) SC-NEVPT2 | 0.094672552 |
| f(S2) SC-NEVPT2 | 0.054215351 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UNUMEW |
| SMILES | ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1 |
| InChI | InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) |
| Molecular Formula | C9 H8 Cl1 N5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UNUMEW&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* |