Published April 29, 2026
| Version v1.0
Dataset
Open
WEWHOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of WEWHOV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(211.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:dfe1705fc3894e7005de4f477615188b
|
211.4 MB | Download |
|
md5:0b56d6baf46b001855f26548efdf4b68
|
4.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/zaac.19946200525 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.504 |
| E(S2) SA-CASSCF / eV | 6.397 |
| E(T1) SA-CASSCF / eV | 4.706 |
| E(T2) SA-CASSCF / eV | 4.745 |
| f(S1) SA-CASSCF | 0.120404372 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 3.221 |
| E(S2) SC-NEVPT2 / eV | 3.523 |
| E(T1) SC-NEVPT2 / eV | 3.001 |
| E(T2) SC-NEVPT2 / eV | 4.246 |
| f(S1) SC-NEVPT2 | 0.070453892 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WEWHOV |
| SMILES | CCN(CC)P1(=C2P(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O1)C1=P(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3OP21)(N(CC)CC)N(CC)CC)N(CC)CC |
| InChI | InChI=1S/C30H40Cl8N4O4P4/c1-9-39(10-2)49(40(11-3)12-4)29-47(43-25-21(35)17(31)19(33)23(37)27(25)45-49)30-48(29)44-26-22(36)18(32)20(34)24(38)28(26)46-50(30,41(13-5)14-6)42(15-7)16-8/h9-16H2,1-8H3 |
| Molecular Formula | C30 H40 Cl8 N4 O4 P4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WEWHOV&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* |