Published April 29, 2026
| Version v1.0
Dataset
Open
AKESAM
Description
Excited state energies, ORCA output file and optimised ground state geometry of AKESAM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(60.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:7d8fd7ec7d109c5c5b046d225eed2e36
|
60.7 MB | Download |
|
md5:3cf0b73ab15d1194e2c9fbfbea1272b5
|
2.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2015.03.047 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.025 |
| E(S2) SA-CASSCF / eV | 5.715 |
| E(T1) SA-CASSCF / eV | 2.665 |
| E(T2) SA-CASSCF / eV | 4.102 |
| f(S1) SA-CASSCF | 1.036685259 |
| f(S2) SA-CASSCF | 0.191368715 |
| E(S1) SC-NEVPT2 / eV | 3.205 |
| E(S2) SC-NEVPT2 / eV | 4.591 |
| E(T1) SC-NEVPT2 / eV | 2.479 |
| E(T2) SC-NEVPT2 / eV | 3.651 |
| f(S1) SC-NEVPT2 | 0.661176118 |
| f(S2) SC-NEVPT2 | 0.153745813 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AKESAM |
| SMILES | COc1ccc(cc1)C(=O)C=C1C=C(Oc2ccccc12)c1ccc(OC)cc1 |
| InChI | InChI=1S/C25H20O4/c1-27-20-11-7-17(8-12-20)23(26)15-19-16-25(18-9-13-21(28-2)14-10-18)29-24-6-4-3-5-22(19)24/h3-16H,1-2H3 |
| Molecular Formula | C25 H20 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AKESAM&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* |