Published April 29, 2026
| Version v1.0
Dataset
Open
PUJHIM
Description
Excited state energies, ORCA output file and optimised ground state geometry of PUJHIM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.5 MB)
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md5:d8cda44c0b901a1bf01327317b3760a5
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536810004083 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.914 |
| E(S2) SA-CASSCF / eV | 6.634 |
| E(T1) SA-CASSCF / eV | 3.515 |
| E(T2) SA-CASSCF / eV | 4.707 |
| f(S1) SA-CASSCF | 0.318139445 |
| f(S2) SA-CASSCF | 1.140240738 |
| E(S1) SC-NEVPT2 / eV | 4.485 |
| E(S2) SC-NEVPT2 / eV | 4.747 |
| E(T1) SC-NEVPT2 / eV | 3.297 |
| E(T2) SC-NEVPT2 / eV | 4.382 |
| f(S1) SC-NEVPT2 | 0.255379827 |
| f(S2) SC-NEVPT2 | 0.770805882 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PUJHIM |
| SMILES | CC(=NNC(=O)c1cnccn1)c1ccc(N)cc1 |
| InChI | InChI=1S/C13H13N5O/c1-9(10-2-4-11(14)5-3-10)17-18-13(19)12-8-15-6-7-16-12/h2-8H,14H2,1H3,(H,18,19) |
| Molecular Formula | C13 H13 N5 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PUJHIM&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* |