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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Nov-2024 | /table_s4 PPMPPS | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.9352678; Eh | |||
 | 29-Nov-2024 | /table_s4 PPPMMS | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.919221; Eh | |||
 | 29-Nov-2024 | /table_s4 PPPMPR | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.9231467; Eh | |||
 | 29-Nov-2024 | /table_s4 PPPMPS | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.9168744; Eh | |||
 | 29-Nov-2024 | /table_s4 PPPPMR | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.9339026; Eh | |||
 | 29-Nov-2024 | /table_s4 PPPPMS | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.9334067; Eh | |||
 | 29-Nov-2024 | /table_s4 PPPPPR | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.9364131; Eh | |||
 | 29-Nov-2024 | /table_s4 PPPPPS | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.9467901; Eh | |||
 | 2-Aug-2023 | tBuPh_C5_OH_MeOH | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DGDZVP | -5092.81932019; Eh | |||
 | 2-Aug-2023 | tBuPh_C5_OH_MeOH_C60 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | - | |||
 | 2-Aug-2023 | tBuPh_C5_OH_MeOH_C70 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | - | |||
 | 14-Mar-2025 | TC | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -927.472914788; Eh | |||
 | 9-Sep-2016 | test | Milocco, Francesca | ADF; 2009; 01 | Single point NMR | DFT | - | - | |||
 | 27-Oct-2025 | tfa | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -526.9181747; Eh | |||
 | 24-Jun-2020 | thb-E-P | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -173.7680735; Eh | |||
 | 24-Jun-2020 | thb-E-S | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -250.1753418; Eh | |||
 | 24-Jun-2020 | thb-Int | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -171.8838156; Eh | |||
 | 24-Jun-2020 | thb-TS1 | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -235.8994119; Eh | |||
 | 24-Jun-2020 | thb-TS2 | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -169.9922265; Eh | |||
 | 6-Mar-2025 | THDP-perylene-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -921.336911839; Eh |