Published April 29, 2026
| Version v1.0
Dataset
Open
MORLOU01
Description
Excited state energies, ORCA output file and optimised ground state geometry of MORLOU01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(117.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.75.1353 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.692 |
| E(S2) SA-CASSCF / eV | 4.909 |
| E(T1) SA-CASSCF / eV | 2.5 |
| E(T2) SA-CASSCF / eV | 3.07 |
| f(S1) SA-CASSCF | 0.193698534 |
| f(S2) SA-CASSCF | 0.016482943 |
| E(S1) SC-NEVPT2 / eV | 3.985 |
| E(S2) SC-NEVPT2 / eV | 4.459 |
| E(T1) SC-NEVPT2 / eV | 2.49 |
| E(T2) SC-NEVPT2 / eV | 2.946 |
| f(S1) SC-NEVPT2 | 0.164508722 |
| f(S2) SC-NEVPT2 | 0.014970897 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MORLOU01 |
| SMILES | CCCCCCCC(=O)OC1=CC=C(C=CC1=O)C1=CC=C(OC(=O)CCCCCCC)C(=O)C=C1 |
| InChI | InChI=1S/C30H38O6/c1-3-5-7-9-11-13-29(33)35-27-21-17-23(15-19-25(27)31)24-16-20-26(32)28(22-18-24)36-30(34)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3 |
| Molecular Formula | C30 H38 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MORLOU01&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* |