Published April 29, 2026
| Version v1.0
Dataset
Open
NEQVAI01
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEQVAI01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2018.03.056 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.002 |
| E(S2) SA-CASSCF / eV | 6.313 |
| E(T1) SA-CASSCF / eV | 2.842 |
| E(T2) SA-CASSCF / eV | 3.116 |
| f(S1) SA-CASSCF | 3.43e-05 |
| f(S2) SA-CASSCF | 2.4e-05 |
| E(S1) SC-NEVPT2 / eV | 3.165 |
| E(S2) SC-NEVPT2 / eV | 4.205 |
| E(T1) SC-NEVPT2 / eV | 3.024 |
| E(T2) SC-NEVPT2 / eV | 3.473 |
| f(S1) SC-NEVPT2 | 3.61e-05 |
| f(S2) SC-NEVPT2 | 1.6e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEQVAI01 |
| SMILES | Clc1ccccc1C(=O)NC(=S)Nc1ncccn1 |
| InChI | InChI=1S/C12H9ClN4OS/c13-9-5-2-1-4-8(9)10(18)16-12(19)17-11-14-6-3-7-15-11/h1-7H,(H2,14,15,16,17,18,19) |
| Molecular Formula | C12 H9 Cl1 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEQVAI01&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* |