Published April 29, 2026
| Version v1.0
Dataset
Open
MOVYIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of MOVYIF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo011011t (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 1.587 |
| E(S2) SA-CASSCF / eV | 2.296 |
| E(T1) SA-CASSCF / eV | 1.237 |
| E(T2) SA-CASSCF / eV | 1.534 |
| f(S1) SA-CASSCF | 0.000135863 |
| f(S2) SA-CASSCF | 0.232092053 |
| E(S1) SC-NEVPT2 / eV | 1.552 |
| E(S2) SC-NEVPT2 / eV | 1.803 |
| E(T1) SC-NEVPT2 / eV | 1.266 |
| E(T2) SC-NEVPT2 / eV | 1.512 |
| f(S1) SC-NEVPT2 | 0.000132901 |
| f(S2) SC-NEVPT2 | 0.182222062 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MOVYIF |
| SMILES | CN+ 1=C(C=CC- 2C=C(C=C(COC(=O)C(C)=C)C2=S)N(=O)=O)C(C)(C)c2ccccc12 |
| InChI | InChI=1S/C24H24N2O4S/c1-15(2)23(27)30-14-17-13-18(26(28)29)12-16(22(17)31)10-11-21-24(3,4)19-8-6-7-9-20(19)25(21)5/h6-13H,1,14H2,2-5H3 |
| Molecular Formula | C24 H24 N2 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MOVYIF&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* |