Published April 29, 2026
| Version v1.0
Dataset
Open
NOQDIG
Description
Excited state energies, ORCA output file and optimised ground state geometry of NOQDIG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(58.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:381f11b214d23e373a6f85aa8fb48de9
|
58.1 MB | Download |
|
md5:53fd275f4995589ce27fbc4f995fada2
|
2.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/a704071g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.201 |
| E(S2) SA-CASSCF / eV | 4.369 |
| E(T1) SA-CASSCF / eV | 2.672 |
| E(T2) SA-CASSCF / eV | 2.73 |
| f(S1) SA-CASSCF | 1.455397244 |
| f(S2) SA-CASSCF | 0.009156417 |
| E(S1) SC-NEVPT2 / eV | 2.575 |
| E(S2) SC-NEVPT2 / eV | 2.702 |
| E(T1) SC-NEVPT2 / eV | 2.136 |
| E(T2) SC-NEVPT2 / eV | 2.233 |
| f(S1) SC-NEVPT2 | 0.935994129 |
| f(S2) SC-NEVPT2 | 0.00539767 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NOQDIG |
| SMILES | CC1=CC=CC(C=CC=C(C)C#CC#C1)=C1C=CC2=CC=CC=C(C2)C=C1 |
| InChI | InChI=1S/C27H22/c1-22-9-3-4-10-23(2)12-8-16-26(15-7-11-22)27-19-17-24-13-5-6-14-25(21-24)18-20-27/h5-8,11-20H,21H2,1-2H3 |
| Molecular Formula | C27 H22 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NOQDIG&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* |