Published April 29, 2026
| Version v1.0
Dataset
Open
DATCAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of DATCAD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(35.5 MB)
| Name | Size | Download all |
|---|---|---|
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md5:497f3f61b4b2ec2dc0b688d439241175
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35.5 MB | Download |
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.200500090 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.148 |
| E(S2) SA-CASSCF / eV | 5.07 |
| E(T1) SA-CASSCF / eV | 3.023 |
| E(T2) SA-CASSCF / eV | 3.119 |
| f(S1) SA-CASSCF | 0.000303802 |
| f(S2) SA-CASSCF | 0.474897142 |
| E(S1) SC-NEVPT2 / eV | 3.262 |
| E(S2) SC-NEVPT2 / eV | 4.167 |
| E(T1) SC-NEVPT2 / eV | 3.17 |
| E(T2) SC-NEVPT2 / eV | 3.299 |
| f(S1) SC-NEVPT2 | 0.000314805 |
| f(S2) SC-NEVPT2 | 0.390336456 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DATCAD |
| SMILES | Se =C(Nc1ccccc1)N1CCSe C1=Nc1ccccc1 |
| InChI | InChI=1S/C16H15N3Se2/c20-15(17-13-7-3-1-4-8-13)19-11-12-21-16(19)18-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,20) |
| Molecular Formula | C16 H15 N3 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DATCAD&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* |