Published April 29, 2026
| Version v1.0
Dataset
Open
GAPROG
Description
Excited state energies, ORCA output file and optimised ground state geometry of GAPROG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536812000037 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.431 |
| E(S2) SA-CASSCF / eV | 6.18 |
| E(T1) SA-CASSCF / eV | 3.086 |
| E(T2) SA-CASSCF / eV | 4.057 |
| f(S1) SA-CASSCF | 0.06499803 |
| f(S2) SA-CASSCF | 0.682474811 |
| E(S1) SC-NEVPT2 / eV | 4.38 |
| E(S2) SC-NEVPT2 / eV | 4.414 |
| E(T1) SC-NEVPT2 / eV | 3.184 |
| E(T2) SC-NEVPT2 / eV | 4.129 |
| f(S1) SC-NEVPT2 | 0.064240454 |
| f(S2) SC-NEVPT2 | 0.487465712 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GAPROG |
| SMILES | COc1cc(OC)c(C=CC(=O)C2=CC=CO2)cc1OC |
| InChI | InChI=1S/C16H16O5/c1-18-14-10-16(20-3)15(19-2)9-11(14)6-7-12(17)13-5-4-8-21-13/h4-10H,1-3H3 |
| Molecular Formula | C16 H16 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GAPROG&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* |