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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_OH V6-OH_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVPP | -7634.22428247; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVPP | -8739.98837637; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_3 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5444.7344882; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_3 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5444.7893797; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1615.6489203; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1615.6405482; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/03_PDM/2_7_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5323.39323282; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/03_PDM/2_7_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5323.38828098; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/02_DPM/2_7_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1647.72464032; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/02_DPM/2_7_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1647.72875753; Eh |
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