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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | 02_XII_aq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3595.4171867; Eh | ||||
30-Jul-2024 | 03_VIII_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | CC-PVTZ GEN | -3442.4534465; Eh | ||||
30-Jul-2024 | 07_VI_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1185.15490964; Eh | ||||
30-Jul-2024 | 02_VII_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | CC-PVTZ GEN | -3442.4961222; 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 | 05_XV_opt_freq_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3442.5007099; Eh |
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Date issued
- 12 2023