Published April 29, 2026
| Version v1.0
Dataset
Open
XOMTEZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of XOMTEZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:60faf3337d4a9b910d6f022903a9077b
|
27.6 MB | Download |
|
md5:896bb66e8a10c355f7635369852bab9b
|
1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1590/S0103-50532007000600018 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.592 |
| E(S2) SA-CASSCF / eV | 5.914 |
| E(T1) SA-CASSCF / eV | 4.172 |
| E(T2) SA-CASSCF / eV | 4.442 |
| f(S1) SA-CASSCF | 0.043715603 |
| f(S2) SA-CASSCF | 0.034655367 |
| E(S1) SC-NEVPT2 / eV | 4.349 |
| E(S2) SC-NEVPT2 / eV | 5.444 |
| E(T1) SC-NEVPT2 / eV | 4.069 |
| E(T2) SC-NEVPT2 / eV | 4.265 |
| f(S1) SC-NEVPT2 | 0.033995305 |
| f(S2) SC-NEVPT2 | 0.031902581 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XOMTEZ |
| SMILES | Clc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1 |
| InChI | InChI=1S/C15H11ClN2O2/c16-10-5-7-11(8-6-10)17-9-18-14(19)12-3-1-2-4-13(12)15(18)20/h1-8,17H,9H2 |
| Molecular Formula | C15 H11 Cl1 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XOMTEZ&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* |