Published April 29, 2026
| Version v1.0
Dataset
Open
MUKVUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUKVUL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(87.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:f20073b6eea321dbff6118d7b3658197
|
87.2 MB | Download |
|
md5:afc302e497c2ba67bdd685b1fe06b004
|
2.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2015.05.083 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.024 |
| E(S2) SA-CASSCF / eV | 4.756 |
| E(T1) SA-CASSCF / eV | 3.559 |
| E(T2) SA-CASSCF / eV | 4.001 |
| f(S1) SA-CASSCF | 0.023374208 |
| f(S2) SA-CASSCF | 0.05809609 |
| E(S1) SC-NEVPT2 / eV | 3.493 |
| E(S2) SC-NEVPT2 / eV | 3.811 |
| E(T1) SC-NEVPT2 / eV | 3.475 |
| E(T2) SC-NEVPT2 / eV | 3.656 |
| f(S1) SC-NEVPT2 | 0.020293178 |
| f(S2) SC-NEVPT2 | 0.046551138 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUKVUL |
| SMILES | COC(=O)C1=CC- (C(=C1)c1ccccc1)P+ (c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C31H25O2P/c1-33-31(32)25-22-29(24-14-6-2-7-15-24)30(23-25)34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-23H,1H3 |
| Molecular Formula | C31 H25 O2 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUKVUL&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* |