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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Feb-2023 | /anion_H 33_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.753234785; Eh | ||||
13-Feb-2023 | /anion_SPh 35_anion_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.32059248; Eh | ||||
13-Feb-2023 | /anion_SPh 40_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.29909494; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_C | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.752569035; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_D | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.734878141; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.742908986; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion14 14_anion_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.732039242; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion14 14_anion_TS3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.727147912; 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 16_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.723921145; Eh |
Results 131-140 of 170 (Search time: 0.001 seconds).
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Subject
- 170 barbaralone
- 170 polycyclic
- 170 rearrangement
- 170 shapeshift
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- 170 Gaussian
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