Published April 29, 2026
| Version v1.0
Dataset
Open
MEHWIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of MEHWIH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja303402p (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.133 |
| E(S2) SA-CASSCF / eV | 4.101 |
| E(T1) SA-CASSCF / eV | 1.695 |
| E(T2) SA-CASSCF / eV | 2.847 |
| f(S1) SA-CASSCF | 4.65e-06 |
| f(S2) SA-CASSCF | 1.053011476 |
| E(S1) SC-NEVPT2 / eV | 2.043 |
| E(S2) SC-NEVPT2 / eV | 2.297 |
| E(T1) SC-NEVPT2 / eV | 1.276 |
| E(T2) SC-NEVPT2 / eV | 1.941 |
| f(S1) SC-NEVPT2 | 3.03e-06 |
| f(S2) SC-NEVPT2 | 0.589935109 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MEHWIH |
| SMILES | Cc1cc(C)c(c(C)c1)C1=C2C=C3c4ccccc4C(=C3C=C2c2ccccc12)c1c(C)cc(C)cc1C |
| InChI | InChI=1S/C38H32/c1-21-15-23(3)35(24(4)16-21)37-29-13-9-7-11-27(29)31-20-34-32(19-33(31)37)28-12-8-10-14-30(28)38(34)36-25(5)17-22(2)18-26(36)6/h7-20H,1-6H3 |
| Molecular Formula | C38 H32 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MEHWIH&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* |