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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jan-2022 | /Cluster_(O) LS_Co-OOH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.58031727; Eh | ||||
1-Oct-2021 | Cu_atfms_CO2 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | TZVP | -3843.79426857; Eh | ||||
1-Oct-2021 | Cu_F_9BBN_atfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | TZVP | -4093.39086101; Eh | ||||
31-Jan-2022 | /Cluster_(O) HS_Co-OH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.46227097; Eh | ||||
30-Aug-2021 | fe4co4_K_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RPBEPBE | GEN | -15559.4640586; Eh | ||||
31-Jan-2022 | /Cluster_(O) HS_Co-O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.78633160; Eh | ||||
31-Jan-2022 | /Cluster_(O) IS_Co-OH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.47443796; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-OH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3078.61706115; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3158.82664783; Eh | ||||
23-Sep-2022 | /OATS ptBu-pCF3 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G* SDD GEN | -1738.05912440; Eh |
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