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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jun-2019 | Post_hydride_transfer | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1940.43681816; Eh | |||
 | 24-Jun-2019 | Post_proton_transfer | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1940.44236538; Eh | |||
 | 23-Jun-2023 | /Potassium_Countercations K14P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2146.771655; eV | |||
 | 10-Jul-2023 | /Potassium_Countercations K18P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2148.036869; eV | |||
 | 23-Jun-2023 | /Potassium_Countercations K24P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2146.561175; eV | |||
 | 23-Jun-2023 | /Potassium_Countercations K28P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2145.284556; eV | |||
 | 23-Jun-2023 | /Potassium_Countercations K4P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2141.091509; eV | |||
 | 23-Jun-2023 | /Potassium_Countercations K8P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.103; r96797 | Geometry optimization | PBE | - | -2144.870944; eV | |||
 | 23-Jun-2023 | /Potassium_Countercations KP2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -565.043264; eV | |||
 | 3-Sep-2021 | PPantSCOMefullRR_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Minimum | RHF | 6-31G(D) | -4302.41455636; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullRR_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RHF | 6-31G(D) | -4302.41455636; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullRS_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RHF | 6-31G(D) | -4302.43845045; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullRS_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RHF | 6-31G(D) | -4302.43845045; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullSR_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Minimum | RHF | 6-31G(D) | -4302.39791516; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullSR_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RHF | 6-31G(D) | -4302.39791516; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullSS_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RHF | 6-31G(D) | -4302.41092922; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullSS_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RHF | 6-31G(D) | -4302.41092922; Eh | |||
 | 12-May-2022 | PPh3-opt-benzene | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3195.55058698; Eh | |||
 | 12-May-2022 | PPh3-opt-benzene-nmr | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3195.550587; Eh | |||
 | 10-Sep-2019 | Pr(eta2-O2)(NO3)2 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10117.54740489; Eh |