Published April 29, 2026
| Version v1.0
Dataset
Open
BEQXED
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEQXED. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccdc.csd.cc1z8m84 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.992 |
| E(S2) SA-CASSCF / eV | 3.13 |
| E(T1) SA-CASSCF / eV | 2.925 |
| E(T2) SA-CASSCF / eV | 3.079 |
| f(S1) SA-CASSCF | 0.009616713 |
| f(S2) SA-CASSCF | 0.003467548 |
| E(S1) SC-NEVPT2 / eV | 3.06 |
| E(S2) SC-NEVPT2 / eV | 3.27 |
| E(T1) SC-NEVPT2 / eV | 2.991 |
| E(T2) SC-NEVPT2 / eV | 3.223 |
| f(S1) SC-NEVPT2 | 0.009834913 |
| f(S2) SC-NEVPT2 | 0.003621916 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEQXED |
| SMILES | COc1c(OC)c(c(OC)c2ccccc12)C1=C(C(=O)c2ccccc2C1=O)c1c(OC)c(OC)c2ccccc2c1OC |
| InChI | InChI=1S/C36H30O8/c1-39-31-21-15-9-11-17-23(21)33(41-3)35(43-5)27(31)25-26(30(38)20-14-8-7-13-19(20)29(25)37)28-32(40-2)22-16-10-12-18-24(22)34(42-4)36(28)44-6/h7-18H,1-6H3 |
| Molecular Formula | C36 H30 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEQXED&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* |