Potential products from the combination of 2 C2H4 and 1 CO2 (Computational calculations)
DOI: 10.14469/hpc/13961 Metadata
Created: 2024-04-05 10:46
Last modified: 2024-05-04 08:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Geometry optimised structures and refined single point energies using the geometry optimised structures. Gaussian 16 was employed for the determination and comparison of the thermodynamic driving force towards their formation. Calculations were performed as part of the MSci project titled Exploration of nickelalactones for > C3 product syntheses under the supervision of Prof. George Britovsek
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/14019 | (S)-γ-valerolactone single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14027 | Ethyl acrylate single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14036 | (S)-β-valetolactone single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14020 | Pent-4-enoic acid single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14028 | Vinyl propionate single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14037 | (S)-β-valetolactone single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14021 | Pent-4-enoic acid single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14029 | Vinyl propionate single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14038 | (R)-γ-valerolactone single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/13982 | (E)-pent-2-enoic acid geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13989 | (R)-γ-valerolactone geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13985 | (Z)-pent-2-enoic acid geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13977 | Ethyl acrylate geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13979 | Vinyl propionate geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/14022 | (E)-pent-3-enoic acid single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14030 | (R)-β-valetolactone single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14039 | (R)-γ-valerolactone single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/13972 | (E)-pent-3-enoic acid geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13986 | (S)-β-valetolactone geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13974 | (Z)-pent-3-enoic acid geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13962 | Ethylene geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13966 | δ-valerolactone geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/14031 | (R)-β-valetolactone single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/13973 | (E)-pent-3-enoic acid geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13987 | (S)-β-valetolactone geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13975 | (Z)-pent-3-enoic acid geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13963 | Ethylene geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13967 | δ-valerolactone geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/14024 | (Z)-pent-3-enoic acid single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14032 | (E)-pent-2-enoic acid single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/13980 | (R)-β-valetolactone geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13968 | (S)-γ-valerolactone geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13965 | CO2 geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13970 | Pent-4-enoic acid geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/14016 | δ-valerolactone single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14025 | (Z)-pent-3-enoic acid single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14033 | (E)-pent-2-enoic acid single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/13981 | (R)-β-valetolactone geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13969 | (S)-γ-valerolactone geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13964 | CO2 geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13971 | Pent-4-enoic acid geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/14017 | δ-valerolactone single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14023 | (E)-pent-3-enoic acid single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14034 | (Z)-pent-2-enoic acid single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14018 | (S)-γ-valerolactone single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14026 | Ethyl acrylate single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14035 | (Z)-pent-2-enoic acid single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/13983 | (E)-pent-2-enoic acid geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/13988 | (R)-γ-valerolactone geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13984 | (Z)-pent-2-enoic acid geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13976 | Ethyl acrylate geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/13978 | Vinyl propionate geometry optimisation (def2tzvpp, B3LYP) |