Browsing by Author Artigas, Albert
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Jul-2024 | 01_Rh_1a_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.13932510; Eh | ||||
5-Jul-2024 | 01_Rh_1a_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | CC-PVTZ GEN | -3442.459344; Eh | ||||
5-Jul-2024 | 01_X_aq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3595.4360769; Eh | ||||
5-Jul-2024 | 01_XI_aq_2_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3595.11324287; Eh | ||||
30-Jul-2024 | 01_XI_aq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3595.4360769; Eh | ||||
30-Jul-2024 | 02_VII_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.18055781; Eh | ||||
30-Jul-2024 | 02_VII_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | CC-PVTZ GEN | -3442.4961222; Eh | ||||
5-Jul-2024 | 02_XI_aq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3595.4171867; Eh | ||||
5-Jul-2024 | 02_XI_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.18055781; Eh | ||||
5-Jul-2024 | 02_XI_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | CC-PVTZ GEN | -3442.4961222; Eh | ||||
5-Jul-2024 | 02_XII_aq_2_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3595.08858763; Eh | ||||
30-Jul-2024 | 02_XII_aq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3595.4171867; Eh | ||||
5-Jul-2024 | 03_ts_2_aq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3595.3864707; Eh | ||||
30-Jul-2024 | 03_VIII_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.12648421; Eh | ||||
30-Jul-2024 | 03_VIII_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | CC-PVTZ GEN | -3442.4534465; Eh | ||||
5-Jul-2024 | 03_XII_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.12648421; Eh | ||||
5-Jul-2024 | 03_XII_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | CC-PVTZ GEN | -3442.4534465; Eh | ||||
5-Jul-2024 | 03_XIII_aq_2_opt_freq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3595.417924; Eh | ||||
30-Jul-2024 | 04_IX_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.16855801; Eh | ||||
30-Jul-2024 | 04_IX_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | CC-PVTZ GEN | -3442.4837179; Eh |