Published April 29, 2026
| Version v1.0
Dataset
Open
MEYSOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of MEYSOB. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.8b01331 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.481 |
| E(S2) SA-CASSCF / eV | 4.455 |
| E(T1) SA-CASSCF / eV | 3.466 |
| E(T2) SA-CASSCF / eV | 4.168 |
| f(S1) SA-CASSCF | 0.00222006 |
| f(S2) SA-CASSCF | 0.005783846 |
| E(S1) SC-NEVPT2 / eV | 3.973 |
| E(S2) SC-NEVPT2 / eV | 4.442 |
| E(T1) SC-NEVPT2 / eV | 3.704 |
| E(T2) SC-NEVPT2 / eV | 3.935 |
| f(S1) SC-NEVPT2 | 0.002533477 |
| f(S2) SC-NEVPT2 | 0.005767657 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MEYSOB |
| SMILES | COC(=O)C(CC1=C2C(CCCN2c2ccccc12)NC(C)=O)N1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C26H25N3O5/c1-15(30)27-20-11-7-13-28-21-12-6-5-8-16(21)19(23(20)28)14-22(26(33)34-2)29-24(31)17-9-3-4-10-18(17)25(29)32/h3-6,8-10,12,20,22H,7,11,13-14H2,1-2H3,(H,27,30) |
| Molecular Formula | C26 H25 N3 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MEYSOB&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* |