Published April 29, 2026
| Version v1.0
Dataset
Open
TECMEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of TECMEW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(158.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:230d3d5bf9083a9b0ec45e135e4fe283
|
158.5 MB | Download |
|
md5:66fcd7bdc096cd82f1c0e149db656c42
|
3.8 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jacs.7b00873 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.184 |
| E(S2) SA-CASSCF / eV | 4.343 |
| E(T1) SA-CASSCF / eV | 4.14 |
| E(T2) SA-CASSCF / eV | 4.29 |
| f(S1) SA-CASSCF | 0.00587256 |
| f(S2) SA-CASSCF | 0.024924245 |
| E(S1) SC-NEVPT2 / eV | 3.566 |
| E(S2) SC-NEVPT2 / eV | 3.578 |
| E(T1) SC-NEVPT2 / eV | 3.303 |
| E(T2) SC-NEVPT2 / eV | 3.447 |
| f(S1) SC-NEVPT2 | 0.005005167 |
| f(S2) SC-NEVPT2 | 0.02053324 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TECMEW |
| SMILES | CC1(C)c2cccc(N3c4ccccc4Sc4ccccc34)c2Oc2c(cccc12)c1nc(nc(n1)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C42H30N4OS/c1-42(2)30-20-13-19-29(41-44-39(27-15-5-3-6-16-27)43-40(45-41)28-17-7-4-8-18-28)37(30)47-38-31(42)21-14-24-34(38)46-32-22-9-11-25-35(32)48-36-26-12-10-23-33(36)46/h3-26H,1-2H3 |
| Molecular Formula | C42 H30 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TECMEW&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* |