Published April 29, 2026
| Version v1.0
Dataset
Open
GEDSUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEDSUG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jacs.7b00878 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.578 |
| E(S2) SA-CASSCF / eV | 5.53 |
| E(T1) SA-CASSCF / eV | 3.016 |
| E(T2) SA-CASSCF / eV | 3.917 |
| f(S1) SA-CASSCF | 2.065278054 |
| f(S2) SA-CASSCF | 0.207283837 |
| E(S1) SC-NEVPT2 / eV | 3.155 |
| E(S2) SC-NEVPT2 / eV | 3.826 |
| E(T1) SC-NEVPT2 / eV | 2.714 |
| E(T2) SC-NEVPT2 / eV | 3.765 |
| f(S1) SC-NEVPT2 | 1.423118201 |
| f(S2) SC-NEVPT2 | 0.143410209 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEDSUG |
| SMILES | CN(C)c1ccc(cc1)C#Cc1cc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)c(cc1C(=O)OCc1c(F)c(F)c(F)c(F)c1F)C#Cc1ccc(cc1)N(C)C |
| InChI | InChI=1S/C42H26F10N2O4/c1-53(2)25-13-7-21(8-14-25)5-11-23-17-28(42(56)58-20-30-33(45)37(49)40(52)38(50)34(30)46)24(12-6-22-9-15-26(16-10-22)54(3)4)18-27(23)41(55)57-19-29-31(43)35(47)39(51)36(48)32(29)44/h7-10,13-18H,19-20H2,1-4H3 |
| Molecular Formula | C42 H26 F10 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEDSUG&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* |