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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-ptbu3-47-oacu-ref/3h-ptbu3-47-oacu-ref-orcasp 3h-ptbu3-47-oacu-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2792.60199321; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-46-ub-ref/3h-ptbu3-46-ub-ref-orcasp 3h-ptbu3-46-ub-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2183.52915998; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-48-c-ref/3h-ptbu3-48-c-ref-orcasp 3h-ptbu3-48-c-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1091.72854568; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-23-ts-c5-c6/3h-ptbu3-23-ts-c5-c6-opt 3h-ptbu3-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.14977763; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-24-t5/3h-ptbu3-24-t5-opt 3h-ptbu3-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.15890657; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-21-t4/3h-ptbu3-21-t4-opt 3h-ptbu3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.12883781; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-22-c5/3h-ptbu3-22-c5-opt 3h-ptbu3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.19493488; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-20-ts-t3-t4/3h-ptbu3-20-ts-t3-t4-orcasp 3h-ptbu3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.37987402; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-23-ts-c5-c6/3h-ptbu3-23-ts-c5-c6-orcasp 3h-ptbu3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.28907462; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-22-c5/3h-ptbu3-22-c5-orcasp 3h-ptbu3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.35973110; Eh |
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