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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 | - | - | |||
 | 27-Oct-2025 | va | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1185.2835431; Eh | |||
 | 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 | - | |||
 | 9-Jun-2025 | vii10_Ger_Cl | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -1.34610455405; Eh | |||
 | 9-Jun-2025 | vii10_Ger_OAc | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.46496935985; Eh | |||
 | 9-Jun-2025 | vii10_Ger_OH | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.31673428638; Eh | |||
 | 9-Jun-2025 | vii10_Ger_OMs | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.54601985606; Eh | |||
 | 9-Jun-2025 | vii10_Ger_OSO3Bu4N | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.76074178668; Eh | |||
 | 9-Jun-2025 | vii10_Ner_Cl | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -1.34077691556; Eh | |||
 | 9-Jun-2025 | vii10_Ner_OAc | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.46549345661; Eh | |||
 | 9-Jun-2025 | vii10_Ner_OH | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.37150336507; Eh | |||
 | 9-Jun-2025 | vii10_Ner_OMs | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.54052403307; Eh | |||
 | 9-Jun-2025 | vii10_Ner_OSO3Bu4N | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.69317233862; Eh | |||
 | 9-Jun-2025 | vii10_Oct_Cl | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.29612781671; Eh | |||
 | 9-Jun-2025 | vii10_Oct_OAc | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.42708988905; Eh | |||
 | 9-Jun-2025 | vii10_Oct_OH | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.35353442180; Eh | |||
 | 9-Jun-2025 | vii10_Oct_OMs | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -2.36683175700; Eh | |||
 | 9-Jun-2025 | vii10_Oct_OSO3Bu4N | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.70637026455; Eh |