Published April 29, 2026
| Version v1.0
Dataset
Open
APSMCB
Description
Excited state energies, ORCA output file and optimised ground state geometry of APSMCB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(54.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p29780000634 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.368 |
| E(S2) SA-CASSCF / eV | 5.87 |
| E(T1) SA-CASSCF / eV | 4.384 |
| E(T2) SA-CASSCF / eV | 4.542 |
| f(S1) SA-CASSCF | 0.159353707 |
| f(S2) SA-CASSCF | 0.00010858 |
| E(S1) SC-NEVPT2 / eV | 4.171 |
| E(S2) SC-NEVPT2 / eV | 4.768 |
| E(T1) SC-NEVPT2 / eV | 3.955 |
| E(T2) SC-NEVPT2 / eV | 4.063 |
| f(S1) SC-NEVPT2 | 0.141549419 |
| f(S2) SC-NEVPT2 | 7.72e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | APSMCB |
| SMILES | CN(C)c1ccc(OC(=O)N(C)CS(=O)(=O)c2ccc(cc2)N(=O)=O)cc1 |
| InChI | InChI=1S/C17H19N3O6S/c1-18(2)13-4-8-15(9-5-13)26-17(21)19(3)12-27(24,25)16-10-6-14(7-11-16)20(22)23/h4-11H,12H2,1-3H3 |
| Molecular Formula | C17 H19 N3 O6 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=APSMCB&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* |