Published April 29, 2026
| Version v1.0
Dataset
Open
POJRIR
Description
Excited state energies, ORCA output file and optimised ground state geometry of POJRIR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(99.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:c0800a70706ac8a15c2c9ac1be4bb099
|
99.1 MB | Download |
|
md5:6912d42dfafad68d96ec4c138d033eef
|
3.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CY00457D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.034 |
| E(S2) SA-CASSCF / eV | 6.663 |
| E(T1) SA-CASSCF / eV | 4.453 |
| E(T2) SA-CASSCF / eV | 4.542 |
| f(S1) SA-CASSCF | 0.08346007 |
| f(S2) SA-CASSCF | 0.001006285 |
| E(S1) SC-NEVPT2 / eV | 4.127 |
| E(S2) SC-NEVPT2 / eV | 4.438 |
| E(T1) SC-NEVPT2 / eV | 4.19 |
| E(T2) SC-NEVPT2 / eV | 4.403 |
| f(S1) SC-NEVPT2 | 0.061375683 |
| f(S2) SC-NEVPT2 | 0.000623209 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | POJRIR |
| SMILES | OC1CCCCC1P(=NP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C30H31NOP2/c32-29-23-13-14-24-30(29)34(27-19-9-3-10-20-27,28-21-11-4-12-22-28)31-33(25-15-5-1-6-16-25)26-17-7-2-8-18-26/h1-12,15-22,29-30,32H,13-14,23-24H2 |
| Molecular Formula | C30 H31 N1 O1 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=POJRIR&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* |