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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_pbe1pbe_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | -8739.9714962; Eh | |||
 | 21-Feb-2024 | BH2_NBO | Novotny, Jan | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBE1PBE | DEF2TZVPP | -1441.5904356; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/03_PDM/2_7_isomer _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5291.3325191; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_3 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5444.7985693; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_3 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5444.7893797; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_1 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -538.8548159; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_0 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -385.3709359; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_3 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5476.8728691; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1647.7317972; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_0 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1340.7470036; Eh |
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