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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-89-hc1/3h-ptbu3-89-hc1-opt 3h-ptbu3-89-hc1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.73502500; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-91-hc2/3h-ptbu3-91-hc2-opt 3h-ptbu3-91-hc2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.72932482; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-93-hc3/3h-ptbu3-93-hc3-opt 3h-ptbu3-93-hc3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.73625089; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-90-ts-hc1-hc2/3h-ptbu3-90-ts-hc1-hc2-orcasp 3h-ptbu3-90-ts-hc1-hc2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.47723849; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-92-ts-hc2-hc3/3h-ptbu3-92-ts-hc2-hc3-orcasp 3h-ptbu3-92-ts-hc2-hc3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.46699384; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-89-hc1/3h-ptbu3-89-hc1-orcasp 3h-ptbu3-89-hc1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.50090594; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-91-hc2/3h-ptbu3-91-hc2-orcasp 3h-ptbu3-91-hc2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.48372710; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-87-ts-c2-naphboh2-hc1/3h-ptbu3-87-ts-c2-naphboh2-hc1-opt 3h-ptbu3-87-ts-c2-naphboh2-hc1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2214.77121489; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-86-c2-naphboh2/3h-ptbu3-86-c2-naphboh2-opt 3h-ptbu3-86-c2-naphboh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2214.78466855; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-88-hc1-boh3/3h-ptbu3-88-hc1-boh3-opt 3h-ptbu3-88-hc1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2214.80008479; Eh |
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