Published April 29, 2026
| Version v1.0
Dataset
Open
HARVUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of HARVUT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:2fee8771bacefb6dca1684fdf77ff13d
|
24.4 MB | Download |
|
md5:95083a7518fd6e7ff82bb260d07b7b98
|
1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.mencom.2012.03.022 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.426 |
| E(S2) SA-CASSCF / eV | 5.198 |
| E(T1) SA-CASSCF / eV | 3.264 |
| E(T2) SA-CASSCF / eV | 3.975 |
| f(S1) SA-CASSCF | 3.02e-07 |
| f(S2) SA-CASSCF | 0.719278213 |
| E(S1) SC-NEVPT2 / eV | 3.551 |
| E(S2) SC-NEVPT2 / eV | 3.796 |
| E(T1) SC-NEVPT2 / eV | 2.864 |
| E(T2) SC-NEVPT2 / eV | 3.273 |
| f(S1) SC-NEVPT2 | 2.42e-07 |
| f(S2) SC-NEVPT2 | 0.525269504 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HARVUT |
| SMILES | CC1(C)OC(=NC1=Cc1ccc(cc1)N(=O)=O)N |
| InChI | InChI=1S/C12H13N3O3/c1-12(2)10(14-11(13)18-12)7-8-3-5-9(6-4-8)15(16)17/h3-7H,1-2H3,(H2,13,14) |
| Molecular Formula | C12 H13 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HARVUT&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* |