Published April 29, 2026
| Version v1.0
Dataset
Open
ERIVEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of ERIVEH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(50.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:a4e68ac29a0c41e0c70e4879b9dbfa0d
|
50.6 MB | Download |
|
md5:9cb3be0982cfded4c9906021dac4004e
|
2.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811015960 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.602 |
| E(S2) SA-CASSCF / eV | 6.613 |
| E(T1) SA-CASSCF / eV | 4.245 |
| E(T2) SA-CASSCF / eV | 4.571 |
| f(S1) SA-CASSCF | 0.002510626 |
| f(S2) SA-CASSCF | 0.46669465 |
| E(S1) SC-NEVPT2 / eV | 3.324 |
| E(S2) SC-NEVPT2 / eV | 4.9 |
| E(T1) SC-NEVPT2 / eV | 3.368 |
| E(T2) SC-NEVPT2 / eV | 3.877 |
| f(S1) SC-NEVPT2 | 0.001813469 |
| f(S2) SC-NEVPT2 | 0.345830575 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ERIVEH |
| SMILES | COc1ccc(NC(C(=O)c2ccccc2)c2ccccc2)c(C)c1 |
| InChI | InChI=1S/C22H21NO2/c1-16-15-19(25-2)13-14-20(16)23-21(17-9-5-3-6-10-17)22(24)18-11-7-4-8-12-18/h3-15,21,23H,1-2H3 |
| Molecular Formula | C22 H21 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ERIVEH&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* |