Ethene (C₂H₄)

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Ethene (A01) is one of the simplest organic molecules and serves as a fundamental benchmark for excited-state dynamics. Upon photoexcitation, it undergoes a torsional motion around the double bond, leading to a well-defined conical intersection at a 90° torsion angle. This makes ethene a widely used system for testing nonadiabatic molecular dynamics and surface hopping methods.

• SMILES: C=C
• Trajectories: 338 (#133109, t_max: 200 fs)

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Propene (C₃H₆)

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Propene (A02) is a small alkene that extends the ethene (A01) system by introducing a methyl group, which influences both steric and electronic properties. Like A01, it undergoes torsional motion in the excited state, providing a slightly more complex test case for nonadiabatic dynamics.

• SMILES: CC=C
• Initial conditions: #9731
• Trajectories: 408 (#161971, t_max: 200 fs)

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2-Butene (C₄H₈)

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2-Butene (A03) is a key model system for E/Z-isomerization, a fundamental photochemical process in which a molecule undergoes double-bond rotation upon excitation. Its ability to switch between E and Z-configurations makes it an important case for studying excited-state reaction pathways.

• SMILES: CC=CC
• Initial conditions: #16731
• Trajectories: 58 (#17328, t_max: 150 fs)

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Fulvene (C₆H₆)

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Fulvene (R01) is a six-membered ring system known for its ultrafast excited-state deactivation. After photoexcitation, the molecule rapidly decays through a conical intersection that involves planarization of the methylene group. Its well-defined excited-state dynamics make it a common benchmark for theoretical studies.

• SMILES: C=C1C=CC=C=C1
• Initial conditions: #20032
• Trajectories: –

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Cyclohexa-1,3-diene (C₆H₈)

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1,3-Cyclohexadiene (R02) undergoes a photochemical electrocyclic ring-opening reaction upon excitation, forming an open-chain structure. This process is an important example of pericyclic photochemistry and serves as a model for studying light-induced structural rearrangements.

• SMILES: C1CC=CC=C1
• Initial conditions: #0
• Trajectories: 118 (#92808, t_max: 400 fs)

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Tyrosin (C₉H₁₁NO₃)

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Tyrosine (R03) is an amino acid with a phenol side chain that exhibits complex photochemical behavior. It was the first biological molecule in which hydrogen atom roaming—a phenomenon where an excited-state hydrogen migrates before dissociation—was observed. Understanding its excited-state properties is crucial for studying photochemical processes in biomolecules.

• SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
• Initial conditions: #17265
• Trajectories: –

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Methylideneazanium (CH₄N⁺)

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The methylenimmonium cation (I01) is a small charged system that undergoes ultrafast internal conversion upon excitation. This rapid nonradiative decay makes it an ideal model for studying excited-state deactivation mechanisms in charged species.

• SMILES: C=[NH2+]
• Initial conditions: #4000
• Trajectories: 200 (#39365, t_max: 100 fs)

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Diiodimethane (CH₂I₂)

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Diiodomethane (H01) is a halogenated molecule known for its strong spin-orbit coupling and photodissociation dynamics. Upon excitation, it undergoes iodine dissociation, making it a key system for studying heavy-atom effects in excited-state chemistry.

• SMILES: C(I)I
• Initial conditions: #60856
• Trajectories: –

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Methanethione (CH₂S)

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Methanethione (T01) is a sulfur-containing molecule that exhibits slow singlet-to-triplet intersystem crossing. This process, where the molecule transitions between different spin states, provides valuable insights into nonradiative relaxation and spin-orbit coupling effects.

• SMILES: C=S
• Initial conditions: #4855
• Trajectories: –

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Wizard_game

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Discover the Method Finder game on our website! This interactive game helps you find the ideal calculation method or simulation for your molecule. Answer a series of questions tailored to your needs, and let the game guide you to the perfect solution. It's a fun and informative way to explore different methods and make informed choices. Start playing now and unlock the best approach for your calculations or simulations.

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Wizard_td Dft

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TD-DFT (Time-Dependent Density Functional Theory) is a computational method used in quantum chemistry to study electronic excitations. It extends the widely used DFT method to calculate excited states and transitions. TD-DFT treats excited states as perturbations on the ground state and uses the time-dependent electron density to describe them. It is used to analyze absorption spectra, electronic transitions, and optical properties in various fields.

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CASSCF

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CASSCF (Complete Active Space Self-Consitent Field) is ...

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• Computational Cost: ◼️◼️◼️🔲🔲

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[2+2] cycloaddition
(octamethylcubane)

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4π-disrotatory electrocyclizations
(norbornene)

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cis/trans isomerization
(butene)

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Phototwisting and -stretching
Methylenimmonium cation (CNH₄)

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Pub A01 A02 A03

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Pub T01

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Pub R02

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Pub I01

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Pub H01

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