Published April 29, 2026
| Version v1.0
Dataset
Open
YURQAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of YURQAF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201501822 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.699 |
| E(S2) SA-CASSCF / eV | 3.284 |
| E(T1) SA-CASSCF / eV | 2.322 |
| E(T2) SA-CASSCF / eV | 3.193 |
| f(S1) SA-CASSCF | 0.125672226 |
| f(S2) SA-CASSCF | 0.034082236 |
| E(S1) SC-NEVPT2 / eV | 3.096 |
| E(S2) SC-NEVPT2 / eV | 3.688 |
| E(T1) SC-NEVPT2 / eV | 2.931 |
| E(T2) SC-NEVPT2 / eV | 3.564 |
| f(S1) SC-NEVPT2 | 0.144170095 |
| f(S2) SC-NEVPT2 | 0.038271607 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YURQAF |
| SMILES | COC(=O)C=C(C(=O)OC)C1=C2C(=CN1Si (C(C)C)(C(C)C)C(C)C)SC1=CN(C=C21)Si (C(C)C)(C(C)C)C(C)C |
| InChI | InChI=1S/C32H52N2O4SSi2/c1-19(2)40(20(3)4,21(5)6)33-16-26-27(17-33)39-28-18-34(41(22(7)8,23(9)10)24(11)12)31(30(26)28)25(32(36)38-14)15-29(35)37-13/h15-24H,1-14H3 |
| Molecular Formula | C32 H52 N2 O4 S1 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YURQAF&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* |