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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2024 | /SCS-ADC2/scan_parameters/css cyclazine-css_0_55 | Pires-Valverde, Danillo | TURBOMOLE; 7.5.0 | Single point | ADC(2) | def2-TZVP | - | |||
 | 20-Mar-2024 | /SCS-ADC2/scan_parameters/css cyclazine-css_0_45 | Pires-Valverde, Danillo | TURBOMOLE; 7.5.0 | Single point | ADC(2) | def2-TZVP | - | |||
 | 19-Mar-2024 | /PBE0/vibrational_analysis Heptazine-negative | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -613.228916685; Eh | |||
 | 19-Mar-2024 | /PBE0/vibrational_analysis Cyclazine-negative | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -516.990594490; Eh | |||
 | 19-Mar-2024 | /PBE0/optimizations heptazine_optS1 | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -613.228916685; Eh | |||
 | 19-Mar-2024 | /PBE0/optimizations pentazine_optT1 | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -581.162334058; Eh | |||
 | 19-Mar-2024 | /PBE0/optimizations cyclazine_optT1 | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -516.990585144; Eh | |||
 | 20-Mar-2024 | /SCS-ADC2/scan_parameters/css cyclazine-css_0_50 | Pires-Valverde, Danillo | TURBOMOLE; 7.5.0 | Single point | ADC(2) | def2-TZVP | - | |||
 | 20-Mar-2024 | /SCS-ADC2/scan_parameters/css cyclazine-css_0_38 | Pires-Valverde, Danillo | TURBOMOLE; 7.5.0 | Single point | ADC(2) | def2-TZVP | - | |||
 | 20-Mar-2024 | /SCS-ADC2/scan_parameters/css cyclazine-css_0_60 | Pires-Valverde, Danillo | TURBOMOLE; 7.5.0 | Single point | ADC(2) | def2-TZVP | - |
Results 81-90 of 5215 (Search time: 0.001 seconds).