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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2019 | V_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 7-Jan-2023 | /vac-PBE_6-311g(d,p) IQ-Me_anion_D0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1322.97065748; Eh | |||
 | 7-Jan-2023 | /vac-PBE_6-311g(d,p) IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.89103709; Eh | |||
 | 9-Sep-2016 | verdazyl | Otten, Edwin | TURBOMOLE; 6.4 | Geometry optimization | U-DFT | def2-TZVP | - | |||
 | 31-Jan-2019 | Water01 | Swart, Marcel | ADF; 2018 | Geometry optimization | DFT | DZ | - | |||
 | 27-Feb-2024 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh | |||
| 18-Oct-2023 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh | |||
 | 27-Feb-2024 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh | |||
 | 27-Feb-2024 | Wilkinson1P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -1606.90707037; Eh | |||
| 18-Oct-2023 | Wilkinson1P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -1606.90707037; Eh | |||
 | 27-Feb-2024 | Wilkinson1P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -1606.90707037; Eh | |||
 | 27-Feb-2024 | Wilkinson2P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -2643.38122348; Eh | |||
| 18-Oct-2023 | Wilkinson2P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -2643.38122348; Eh | |||
 | 27-Feb-2024 | Wilkinson2P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -2643.38122348; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N INT1_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7749934; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N PROD_ACT_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7749621; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N PROD_INACT_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7738901; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N RC_ACT_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7963884; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N RC_INACT_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7922712; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N TS1_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.764007; Eh |