BenchmarkSet1500
Published April 29, 2026 | Version v1.0
Dataset Open

JEMHIS

Creators

  • 1. University of Strathclyde

Description

Excited state energies, ORCA output file and optimised ground state geometry of JEMHIS. Full dataset available here: BenchmarkSet1500.csv.

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1039/c39900001053 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.61
E(S2) SA-CASSCF / eV 5.808
E(T1) SA-CASSCF / eV 5.588
E(T2) SA-CASSCF / eV 5.799
f(S1) SA-CASSCF 0.029010403
f(S2) SA-CASSCF 0.00481564
E(S1) SC-NEVPT2 / eV 5.932
E(S2) SC-NEVPT2 / eV 6.298
E(T1) SC-NEVPT2 / eV 5.913
E(T2) SC-NEVPT2 / eV 6.282
f(S1) SC-NEVPT2 0.030675847
f(S2) SC-NEVPT2 0.005221573

Molecule Identifiers

Property Value
CCDC ID JEMHIS
SMILES NH3+ CC(F)(F)P(O)(=O)O-
InChI InChI=1S/C2H6F2NO3P/c3-2(4,1-5)9(6,7)8/h1,5H2,(H2,6,7,8)
Molecular Formula C2 H6 F2 N1 O3 P1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JEMHIS&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*