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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 13-Feb-2023 | /neutral_SPh 40_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.82780034; Eh | |||
![]() | 13-Feb-2023 | /neutral_H 17 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.260130364; Eh | |||
![]() | 13-Feb-2023 | /neutral_H 32 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.263137248; Eh | |||
![]() | 13-Feb-2023 | /neutral_H 19 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.271945393; Eh | |||
![]() | 13-Feb-2023 | /neutral_SPh 41_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.85130331; Eh | |||
![]() | 13-Feb-2023 | /neutral_SPh 41_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.85108470; Eh | |||
![]() | 13-Feb-2023 | /anion_H 11_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.725901972; Eh | |||
![]() | 13-Feb-2023 | /anion_H 14_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.749053812; Eh | |||
![]() | 13-Feb-2023 | /anion_H 15_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.737453356; Eh | |||
![]() | 13-Feb-2023 | /anion_H 18(23)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.745633620; Eh |
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- 170 barbaralone
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- 170 rearrangement
- 170 shapeshift
- 37 C-H activation
- 28 Cobalt
- 20 alkylation
- 20 C-C activation
- 20 Copper
- 20 isoquinolone
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