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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Aug-2020 | SiW11Fe-NHOH | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4223.89853720; Eh | ||||
18-Aug-2020 | SiW11Ni-2NO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4398.25937192; Eh | ||||
18-Aug-2020 | SiW11Fe-TS2 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4223.85102890; Eh | ||||
14-Sep-2022 | /PBE0 PBE0_cat-4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBE1PBE | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1118.03194683; Eh | ||||
14-Sep-2022 | /PBE0 PBE0_TSa | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBE1PBE | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1640.57481744; Eh | ||||
14-Sep-2022 | /PBE0 PBE0_cat-2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBE1PBE | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1346.93436887; Eh | ||||
21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | - | ||||
21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_pbe1pbe_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | -8976.4097294; Eh | ||||
16-Jan-2024 | Cation-Anion-Complex | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBE1PBE | DEF2SVP | -4391.05167732; Eh | ||||
30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | - |
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