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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Apr-2022 | J | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -1671.92879761; Eh | |||
 | 5-Jul-2023 | J | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.60988750; Eh | |||
 | 1-Jun-2022 | J_acc | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | - | DEF2SVP | -1598.13877663; Eh | |||
 | 1-Jun-2022 | J_acc_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -1637.46856284; Eh | |||
 | 8-Jun-2020 | j_B3LYP | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP DEF2TZVPP/FIT | -1764.39449960; Eh | |||
 | 1-Jun-2022 | J_don | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | - | DEF2SVP | -1676.63515399; Eh | |||
 | 1-Jun-2022 | J_don_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -1715.95510536; Eh | |||
 | 8-Jun-2020 | j_M06-L | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | DEF2TZVPP DEF2TZVPP/FIT | -1764.27316753; Eh | |||
 | 1-Dec-2022 | J_PreamrynCat_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1248.71420066; Eh | |||
 | 28-Oct-2020 | JK_free_ylide | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | UB3LYP | 6-31G(D) | - | |||
 | 28-Oct-2020 | JK_free_ylide_rearrangement_product | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | UB3LYP | 6-31G(D) | - | |||
 | 28-Oct-2020 | JK_free_ylide_rearrangement_TSS | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | UB3LYP | 6-31G(D) | - | |||
 | 28-Oct-2020 | JK_Rh_bound_ylide | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 28-Oct-2020 | JK_Rh_unbound_rearrangement_product | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 28-Oct-2020 | JK_Rh_unbound_rearrangement_TSS | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 28-Oct-2020 | JK_Rh_unbound_ylide | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2024 | JohnPhos_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -1715.638202; Eh | |||
 | 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 |