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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2021 | K | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
 | 4-Apr-2022 | K | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -1273.87566950; Eh | |||
 | 1-Jun-2022 | K_acc | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -1598.22455525; Eh | |||
 | 1-Jun-2022 | K_acc_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -1637.55241095; Eh | |||
 | 8-Jun-2020 | k_B3LYP | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP DEF2TZVPP/FIT | -1839.68465851; Eh | |||
 | 1-Jun-2022 | K_don | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -1676.70069440; Eh | |||
 | 1-Jun-2022 | K_don_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -1716.03383198; Eh | |||
 | 8-Jun-2020 | k_M06-L | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | DEF2TZVPP DEF2TZVPP/FIT | -1839.55241629; Eh | |||
 | 4-Apr-2022 | K_p | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -875.814850300; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.01696709; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF15_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1390.3900717; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF15_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1390.435951; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06497960; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF15_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.07104875; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF15_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1390.4445148; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.01685001; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF16_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1390.3900712; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF16_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1390.4359233; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06486816; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF16_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.07099887; Eh |