Published April 29, 2026
| Version v1.0
Dataset
Open
VASKIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of VASKIK. Full dataset available here: BenchmarkSet1500.csv.
Files
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(88.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-2003-41451 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.203 |
| E(S2) SA-CASSCF / eV | 5.699 |
| E(T1) SA-CASSCF / eV | 3.151 |
| E(T2) SA-CASSCF / eV | 4.092 |
| f(S1) SA-CASSCF | 0.002627436 |
| f(S2) SA-CASSCF | 0.312832087 |
| E(S1) SC-NEVPT2 / eV | 4.385 |
| E(S2) SC-NEVPT2 / eV | 4.442 |
| E(T1) SC-NEVPT2 / eV | 3.463 |
| E(T2) SC-NEVPT2 / eV | 3.988 |
| f(S1) SC-NEVPT2 | 0.002741437 |
| f(S2) SC-NEVPT2 | 0.243833691 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VASKIK |
| SMILES | COc1ccc(CSc2ccc(cc2)C#Cc2cc(c(cc2N)C#Cc2ccccc2)N(=O)=O)cc1 |
| InChI | InChI=1S/C30H22N2O3S/c1-35-27-15-9-24(10-16-27)21-36-28-17-11-23(12-18-28)7-13-25-20-30(32(33)34)26(19-29(25)31)14-8-22-5-3-2-4-6-22/h2-6,9-12,15-20H,21,31H2,1H3 |
| Molecular Formula | C30 H22 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VASKIK&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* |