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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-ptbu3-97-ts-hc4-lpd0/3h-ptbu3-97-ts-hc4-lpd0-opt 3h-ptbu3-97-ts-hc4-lpd0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1710.68185167; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-95-lpd0boh3/3h-ptbu3-95-lpd0boh3-opt 3h-ptbu3-95-lpd0boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1193.63710933; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-96-hc4/3h-ptbu3-96-hc4-opt 3h-ptbu3-96-hc4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1710.68484062; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-94-ts-hc3-pd0boh3/3h-ptbu3-94-ts-hc3-pd0boh3-orcasp 3h-ptbu3-94-ts-hc3-pd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.49001149; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-97-ts-hc4-lpd0/3h-ptbu3-97-ts-hc4-lpd0-orcasp 3h-ptbu3-97-ts-hc4-lpd0-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1708.57366185; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-95-lpd0boh3/3h-ptbu3-95-lpd0boh3-orcasp 3h-ptbu3-95-lpd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1192.35930365; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-93-hc3/3h-ptbu3-93-hc3-orcasp 3h-ptbu3-93-hc3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.50550358; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-96-hc4/3h-ptbu3-96-hc4-orcasp 3h-ptbu3-96-hc4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1708.58357249; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-90-ts-hc1-hc2/3h-ptbu3-90-ts-hc1-hc2-opt 3h-ptbu3-90-ts-hc1-hc2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.72079238; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-92-ts-hc2-hc3/3h-ptbu3-92-ts-hc2-hc3-opt 3h-ptbu3-92-ts-hc2-hc3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.71345303; Eh |
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