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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall19b | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28192810; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall15 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28747319; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall17 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28189297; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall18 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28747046; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall16 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28189330; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall12 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28093302; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall14 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28747319; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall13 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28187256; Eh | |||
 | 12-Feb-2019 | sa-PdCd-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -238.32047128; eV | |||
 | 3-Oct-2019 | THF_sp2_ts_pdpf32_c_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -4213.01286112; Eh |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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