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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-ptbu3-10-ts-c3-c4/3h-ptbu3-10-ts-c3-c4-opt 3h-ptbu3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.09728886; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-07-ts-c2-c3/3h-ptbu3-07-ts-c2-c3-opt 3h-ptbu3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.20134483; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-08-c3-boh3/3h-ptbu3-08-c3-boh3-opt 3h-ptbu3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.20747424; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-11-c4/3h-ptbu3-11-c4-opt 3h-ptbu3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.11193349; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-09-c3/3h-ptbu3-09-c3-opt 3h-ptbu3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.14716899; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-10-ts-c3-c4/3h-ptbu3-10-ts-c3-c4-orcasp 3h-ptbu3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.37047558; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-07-ts-c2-c3/3h-ptbu3-07-ts-c2-c3-orcasp 3h-ptbu3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.36268069; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-08-c3-boh3/3h-ptbu3-08-c3-boh3-orcasp 3h-ptbu3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.36891405; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-09-c3/3h-ptbu3-09-c3-orcasp 3h-ptbu3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.42755304; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-04-ts-c1-c2/3h-ptbu3-04-ts-c1-c2-opt 3h-ptbu3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.84213136; Eh |
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