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

AHPSUM

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1246/bcsj.52.2010 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.493
E(S2) SA-CASSCF / eV 5.552
E(T1) SA-CASSCF / eV 5.488
E(T2) SA-CASSCF / eV 5.545
f(S1) SA-CASSCF 0.008096975
f(S2) SA-CASSCF 0.003627809
E(S1) SC-NEVPT2 / eV 6.787
E(S2) SC-NEVPT2 / eV 7.009
E(T1) SC-NEVPT2 / eV 6.774
E(T2) SC-NEVPT2 / eV 6.806
f(S1) SC-NEVPT2 0.010332305
f(S2) SC-NEVPT2 0.004434716

Molecule Identifiers

Property Value
CCDC ID AHPSUM
SMILES NH3+ CC(O)CS(=O)(=O)O-
InChI InChI=1S/C3H9NO4S/c4-1-3(5)2-9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8)
Molecular Formula C3 H9 N1 O4 S1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AHPSUM&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*