Published April 29, 2026
| Version v1.0
Dataset
Open
VARMIM
Description
Excited state energies, ORCA output file and optimised ground state geometry of VARMIM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c2jm15599k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.613 |
| E(S2) SA-CASSCF / eV | 4.065 |
| E(T1) SA-CASSCF / eV | 1.709 |
| E(T2) SA-CASSCF / eV | 3.248 |
| f(S1) SA-CASSCF | 1.028274691 |
| f(S2) SA-CASSCF | 0.622641944 |
| E(S1) SC-NEVPT2 / eV | 2.483 |
| E(S2) SC-NEVPT2 / eV | 3.162 |
| E(T1) SC-NEVPT2 / eV | 1.66 |
| E(T2) SC-NEVPT2 / eV | 3.054 |
| f(S1) SC-NEVPT2 | 0.70664806 |
| f(S2) SC-NEVPT2 | 0.484319432 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VARMIM |
| SMILES | CCCCCCC1=C(SC(=C1)C=Cc1ccc(cc1OC)N(c1ccc(CCCC)cc1)c1ccc(CCCC)cc1)C(C#N)=C(C#N)C#N |
| InChI | InChI=1S/C44H48N4OS/c1-5-8-11-12-15-36-28-41(50-44(36)42(32-47)37(30-45)31-46)27-21-35-20-26-40(29-43(35)49-4)48(38-22-16-33(17-23-38)13-9-6-2)39-24-18-34(19-25-39)14-10-7-3/h16-29H,5-15H2,1-4H3 |
| Molecular Formula | C44 H48 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VARMIM&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* |