Published April 29, 2026
| Version v1.0
Dataset
Open
PUBGUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of PUBGUP. Full dataset available here: BenchmarkSet1500.csv.
Files
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(189.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jphotochem.2009.01.012 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.482 |
| E(S2) SA-CASSCF / eV | 5.012 |
| E(T1) SA-CASSCF / eV | 2.613 |
| E(T2) SA-CASSCF / eV | 4.164 |
| f(S1) SA-CASSCF | 0.020717193 |
| f(S2) SA-CASSCF | 0.981614661 |
| E(S1) SC-NEVPT2 / eV | 2.999 |
| E(S2) SC-NEVPT2 / eV | 4.215 |
| E(T1) SC-NEVPT2 / eV | 2.777 |
| E(T2) SC-NEVPT2 / eV | 3.201 |
| f(S1) SC-NEVPT2 | 0.019481438 |
| f(S2) SC-NEVPT2 | 0.587435636 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PUBGUP |
| SMILES | CCCCCCN1c2cc3OCCCCCCOc4ccc5ccc(OCCCCCCN6C(=O)N=C1C(=Nc2cc3)C6=O)cc5c4 |
| InChI | InChI=1S/C38H46N4O5/c1-2-3-4-9-20-41-34-27-32-18-19-33(34)39-35-36(41)40-38(44)42(37(35)43)21-10-5-6-11-22-45-30-16-14-28-15-17-31(26-29(28)25-30)46-23-12-7-8-13-24-47-32/h14-19,25-27H,2-13,20-24H2,1H3 |
| Molecular Formula | C38 H46 N4 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PUBGUP&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* |